Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/87108/Gau-29936.inp" -scrdir="/home/scan-user-1/run/87108/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 29937. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 30-Jan-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6408722.cx1b/rwf ------------------------------------------------------------------ # opt=tight b3lyp/sdd geom=connectivity int=ultrafine scf=conver=9 ------------------------------------------------------------------ 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl -3.74151 -1.80393 1.80693 Cl -4.27458 1.41236 0. Ga -1.48497 1.88498 -0.59876 Ga -3.07958 -0.65744 0. Cl -1.16058 2.38114 -2.7589 Br -0.51249 3.49928 0.87108 Br -0.68958 -0.65744 0. Cl -3.74151 -1.80393 -1.80693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 2.24 estimate D2E/DX2 ! ! R2 R(2,3) 2.892 estimate D2E/DX2 ! ! R3 R(2,4) 2.39 estimate D2E/DX2 ! ! R4 R(3,5) 2.24 estimate D2E/DX2 ! ! R5 R(3,6) 2.39 estimate D2E/DX2 ! ! R6 R(3,7) 2.7304 estimate D2E/DX2 ! ! R7 R(4,7) 2.39 estimate D2E/DX2 ! ! R8 R(4,8) 2.24 estimate D2E/DX2 ! ! A1 A(3,2,4) 70.0765 estimate D2E/DX2 ! ! A2 A(2,3,5) 112.0577 estimate D2E/DX2 ! ! A3 A(2,3,6) 112.0577 estimate D2E/DX2 ! ! A4 A(2,3,7) 94.785 estimate D2E/DX2 ! ! A5 A(5,3,6) 112.6151 estimate D2E/DX2 ! ! A6 A(5,3,7) 112.0577 estimate D2E/DX2 ! ! A7 A(6,3,7) 112.0577 estimate D2E/DX2 ! ! A8 A(1,4,2) 107.1877 estimate D2E/DX2 ! ! A9 A(1,4,7) 107.1877 estimate D2E/DX2 ! ! A10 A(1,4,8) 107.5431 estimate D2E/DX2 ! ! A11 A(2,4,7) 120.0 estimate D2E/DX2 ! ! A12 A(2,4,8) 107.1877 estimate D2E/DX2 ! ! A13 A(7,4,8) 107.1877 estimate D2E/DX2 ! ! A14 A(3,7,4) 73.0638 estimate D2E/DX2 ! ! D1 D(4,2,3,5) 106.4942 estimate D2E/DX2 ! ! D2 D(4,2,3,6) -125.7817 estimate D2E/DX2 ! ! D3 D(4,2,3,7) -9.6438 estimate D2E/DX2 ! ! D4 D(3,2,4,1) 135.1168 estimate D2E/DX2 ! ! D5 D(3,2,4,7) 12.7218 estimate D2E/DX2 ! ! D6 D(3,2,4,8) -109.6731 estimate D2E/DX2 ! ! D7 D(2,3,7,4) 9.4761 estimate D2E/DX2 ! ! D8 D(5,3,7,4) -106.6619 estimate D2E/DX2 ! ! D9 D(6,3,7,4) 125.6141 estimate D2E/DX2 ! ! D10 D(1,4,7,3) -135.647 estimate D2E/DX2 ! ! D11 D(2,4,7,3) -13.2521 estimate D2E/DX2 ! ! D12 D(8,4,7,3) 109.1429 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -3.741512 -1.803931 1.806934 2 17 0 -4.274585 1.412361 0.000000 3 31 0 -1.484968 1.884984 -0.598759 4 31 0 -3.079585 -0.657439 0.000000 5 17 0 -1.160584 2.381142 -2.758898 6 35 0 -0.512488 3.499278 0.871083 7 35 0 -0.689585 -0.657439 0.000000 8 17 0 -3.741512 -1.803931 -1.806934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.727427 0.000000 3 Ga 4.948479 2.892031 0.000000 4 Ga 2.240000 2.390000 3.060267 0.000000 5 Cl 6.709907 4.271658 2.240000 4.530680 0.000000 6 Br 6.279048 4.389463 2.390000 4.962567 3.853184 7 Br 3.727427 4.139601 2.730396 2.390000 4.131142 8 Cl 3.613868 3.727427 4.489963 2.240000 5.008220 6 7 8 6 Br 0.000000 7 Br 4.250700 0.000000 8 Cl 6.761834 3.727427 0.000000 Stoichiometry Br2Cl4Ga2 Framework group C1[X(Br2Cl4Ga2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -3.085034 -1.884609 0.350179 2 17 0 -0.539304 0.003614 2.311704 3 31 0 1.297870 0.400491 0.113722 4 31 0 -1.716185 -0.115265 0.234948 5 17 0 1.944168 2.537598 -0.067024 6 35 0 3.144783 -1.113784 0.203078 7 35 0 -0.503911 -0.292662 -1.817129 8 17 0 -2.994110 1.718905 0.092378 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4912405 0.2134333 0.2040325 Standard basis: SDD (6D, 10F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 214 primitive gaussians, 110 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 425.2354732589 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 6659 LenC2= 1478 LenP2D= 4387. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 110 RedAO= T EigKep= 1.49D-02 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 3.61D-02 ExpMax= 4.09D+04 ExpMxC= 6.18D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629257. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -1871.90750132 A.U. after 15 cycles NFock= 15 Conv=0.36D-09 -V/T= 2.0141 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.63173-101.61559-101.56536-101.56342 -9.52768 Alpha occ. eigenvalues -- -9.51237 -9.46311 -9.46117 -7.28734 -7.28343 Alpha occ. eigenvalues -- -7.27941 -7.27412 -7.26505 -7.26480 -7.22413 Alpha occ. eigenvalues -- -7.22218 -7.21605 -7.21590 -7.21408 -7.21401 Alpha occ. eigenvalues -- -0.89984 -0.87241 -0.86343 -0.84486 -0.82259 Alpha occ. eigenvalues -- -0.81017 -0.53731 -0.51029 -0.43482 -0.43120 Alpha occ. eigenvalues -- -0.42111 -0.41185 -0.40087 -0.38629 -0.38278 Alpha occ. eigenvalues -- -0.37004 -0.36819 -0.36093 -0.35024 -0.34644 Alpha occ. eigenvalues -- -0.33390 -0.32946 -0.32181 -0.31626 Alpha virt. eigenvalues -- -0.21629 -0.13602 -0.08305 -0.04725 -0.03701 Alpha virt. eigenvalues -- 0.00968 0.02002 0.02481 0.03743 0.04692 Alpha virt. eigenvalues -- 0.05094 0.05288 0.05808 0.07809 0.18435 Alpha virt. eigenvalues -- 0.21379 0.22079 0.24686 0.25918 0.26500 Alpha virt. eigenvalues -- 0.39954 0.42004 0.44553 0.45674 0.46890 Alpha virt. eigenvalues -- 0.51662 0.61135 0.61905 0.63878 0.66972 Alpha virt. eigenvalues -- 0.68531 0.68951 0.70968 0.71481 0.76494 Alpha virt. eigenvalues -- 0.76744 0.78918 0.80867 0.85507 0.87477 Alpha virt. eigenvalues -- 0.89198 0.96754 5.85042 5.86751 5.91919 Alpha virt. eigenvalues -- 5.93516 5.94978 5.97076 5.98259 5.98306 Alpha virt. eigenvalues -- 5.99557 6.01391 6.02141 6.03138 6.39765 Alpha virt. eigenvalues -- 6.50528 8.65666 8.70168 8.77045 8.81645 Alpha virt. eigenvalues -- 11.62519 21.05536 218.26595 218.31630 218.38400 Alpha virt. eigenvalues -- 218.45739 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.997278 -0.014109 -0.004568 0.327024 0.000000 0.000348 2 Cl -0.014109 17.024609 0.100727 0.149777 -0.003355 -0.003604 3 Ga -0.004568 0.100727 1.768138 -0.127059 0.312404 0.269293 4 Ga 0.327024 0.149777 -0.127059 1.679589 -0.006271 -0.006616 5 Cl 0.000000 -0.003355 0.312404 -0.006271 16.920270 -0.019096 6 Br 0.000348 -0.003604 0.269293 -0.006616 -0.019096 6.904217 7 Br -0.016224 -0.009919 0.092016 0.117955 -0.006049 -0.007946 8 Cl -0.020840 -0.014623 -0.005138 0.320824 -0.000040 0.000006 7 8 1 Cl -0.016224 -0.020840 2 Cl -0.009919 -0.014623 3 Ga 0.092016 -0.005138 4 Ga 0.117955 0.320824 5 Cl -0.006049 -0.000040 6 Br -0.007946 0.000006 7 Br 6.895149 -0.018676 8 Cl -0.018676 16.998269 Mulliken charges: 1 1 Cl -0.268909 2 Cl -0.229504 3 Ga 0.594188 4 Ga 0.544778 5 Cl -0.197863 6 Br -0.136602 7 Br -0.046305 8 Cl -0.259782 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.268909 2 Cl -0.229504 3 Ga 0.594188 4 Ga 0.544778 5 Cl -0.197863 6 Br -0.136602 7 Br -0.046305 8 Cl -0.259782 Electronic spatial extent (au): = 3162.8674 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.0063 Y= -0.5788 Z= -1.5027 Tot= 4.3178 Quadrupole moment (field-independent basis, Debye-Ang): XX= -121.2985 YY= -114.9333 ZZ= -103.6345 XY= -1.5258 XZ= 1.9161 YZ= 1.1259 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.0097 YY= -1.6446 ZZ= 9.6543 XY= -1.5258 XZ= 1.9161 YZ= 1.1259 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 123.9774 YYY= -42.9669 ZZZ= -53.4267 XYY= 40.5799 XXY= -13.9768 XXZ= -19.4715 XZZ= 26.5594 YZZ= -12.0868 YYZ= -16.2935 XYZ= -1.4542 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3269.6672 YYYY= -1300.6277 ZZZZ= -844.7998 XXXY= -117.2288 XXXZ= 58.2128 YYYX= -106.0178 YYYZ= 12.1071 ZZZX= 48.9009 ZZZY= 16.3683 XXYY= -787.1432 XXZZ= -655.2682 YYZZ= -359.4598 XXYZ= 9.2847 YYXZ= 20.4818 ZZXY= -25.2031 N-N= 4.252354732589D+02 E-N=-5.284742236442D+03 KE= 1.845828044531D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 6659 LenC2= 1478 LenP2D= 4387. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.002702552 0.004761273 0.003008139 2 17 0.030531309 0.004001350 -0.004854499 3 31 0.007826129 0.017740692 0.000739164 4 31 -0.044879114 -0.036073185 0.005837213 5 17 -0.004955986 -0.006204447 0.005340259 6 35 -0.007733347 -0.010658684 -0.002831102 7 35 0.013990785 0.021726761 -0.003335460 8 17 0.002517671 0.004706240 -0.003903714 ------------------------------------------------------------------- Cartesian Forces: Max 0.044879114 RMS 0.015454797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038648573 RMS 0.012675269 Search for a local minimum. Step number 1 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00791 0.04403 0.06046 0.06344 0.09585 Eigenvalues --- 0.11149 0.11717 0.12400 0.12400 0.12400 Eigenvalues --- 0.12946 0.14096 0.14958 0.14996 0.16520 Eigenvalues --- 0.20393 0.20403 0.24929 RFO step: Lambda=-2.83915533D-02 EMin= 7.91329883D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.794 Iteration 1 RMS(Cart)= 0.06605169 RMS(Int)= 0.00341459 Iteration 2 RMS(Cart)= 0.00274632 RMS(Int)= 0.00167802 Iteration 3 RMS(Cart)= 0.00000296 RMS(Int)= 0.00167802 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00167802 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23299 -0.00081 0.00000 -0.00422 -0.00422 4.22877 R2 5.46515 -0.01445 0.00000 -0.14124 -0.14231 5.32283 R3 4.51645 0.00060 0.00000 -0.01196 -0.01026 4.50619 R4 4.23299 -0.00724 0.00000 -0.03774 -0.03774 4.19524 R5 4.51645 -0.01209 0.00000 -0.06863 -0.06863 4.44781 R6 5.15970 -0.00747 0.00000 -0.05471 -0.05627 5.10343 R7 4.51645 0.02449 0.00000 0.12101 0.12230 4.63875 R8 4.23299 0.00000 0.00000 -0.00002 -0.00002 4.23297 A1 1.22307 0.02785 0.00000 0.09650 0.09912 1.32219 A2 1.95578 -0.00154 0.00000 -0.01858 -0.01866 1.93711 A3 1.95578 -0.00314 0.00000 -0.02035 -0.01900 1.93677 A4 1.65431 -0.01372 0.00000 -0.02109 -0.02518 1.62913 A5 1.96550 0.01221 0.00000 0.05512 0.05497 2.02047 A6 1.95578 0.00170 0.00000 -0.00496 -0.00516 1.95062 A7 1.95578 0.00022 0.00000 -0.00452 -0.00354 1.95223 A8 1.87078 0.00918 0.00000 0.02731 0.02432 1.89510 A9 1.87078 0.00940 0.00000 0.02612 0.02303 1.89380 A10 1.87698 0.01264 0.00000 0.08008 0.07839 1.95537 A11 2.09440 -0.03865 0.00000 -0.13989 -0.13807 1.95632 A12 1.87078 0.00579 0.00000 0.01384 0.01070 1.88148 A13 1.87078 0.00637 0.00000 0.01500 0.01196 1.88274 A14 1.27520 0.02450 0.00000 0.06723 0.06702 1.34222 D1 1.85867 -0.00711 0.00000 -0.02345 -0.02337 1.83530 D2 -2.19531 0.00563 0.00000 0.01929 0.02003 -2.17527 D3 -0.16832 -0.00180 0.00000 -0.00210 -0.00082 -0.16914 D4 2.35823 -0.01132 0.00000 -0.06623 -0.06547 2.29277 D5 0.22204 -0.00394 0.00000 -0.02349 -0.02117 0.20087 D6 -1.91416 0.01057 0.00000 0.04630 0.04565 -1.86851 D7 0.16539 0.00132 0.00000 -0.00043 -0.00194 0.16345 D8 -1.86160 0.00930 0.00000 0.03216 0.03221 -1.82939 D9 2.19238 -0.00888 0.00000 -0.03489 -0.03606 2.15632 D10 -2.36749 0.01126 0.00000 0.06684 0.06624 -2.30125 D11 -0.23129 0.00377 0.00000 0.02468 0.02269 -0.20860 D12 1.90490 -0.01102 0.00000 -0.04568 -0.04487 1.86003 Item Value Threshold Converged? Maximum Force 0.038649 0.000015 NO RMS Force 0.012675 0.000010 NO Maximum Displacement 0.220377 0.000060 NO RMS Displacement 0.066059 0.000040 NO Predicted change in Energy=-1.512751D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -3.762845 -1.800444 1.871140 2 17 0 -4.157966 1.414146 -0.027483 3 31 0 -1.449890 1.926339 -0.608778 4 31 0 -3.133626 -0.738969 0.004334 5 17 0 -1.172920 2.391283 -2.761831 6 35 0 -0.545673 3.490108 0.900141 7 35 0 -0.683224 -0.595911 -0.022414 8 17 0 -3.778674 -1.831528 -1.841683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.754261 0.000000 3 Ga 5.038717 2.816722 0.000000 4 Ga 2.237769 2.384573 3.211657 0.000000 5 Cl 6.763335 4.164367 2.220028 4.614598 0.000000 6 Br 6.267613 4.268345 2.353682 5.038359 3.874390 7 Br 3.810579 4.014248 2.700620 2.454721 4.082589 8 Cl 3.712987 3.737591 4.589647 2.239989 5.046658 6 7 8 6 Br 0.000000 7 Br 4.191131 0.000000 8 Cl 6.803654 3.797144 0.000000 Stoichiometry Br2Cl4Ga2 Framework group C1[X(Br2Cl4Ga2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -3.091996 -1.961519 0.307688 2 17 0 -0.481013 -0.044117 2.205270 3 31 0 1.351075 0.407075 0.113907 4 31 0 -1.813859 -0.126337 0.229682 5 17 0 1.943468 2.544676 0.023071 6 35 0 3.120856 -1.142451 0.195552 7 35 0 -0.443759 -0.216942 -1.805083 8 17 0 -3.038228 1.747778 0.151165 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4929076 0.2130235 0.2005091 Standard basis: SDD (6D, 10F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 214 primitive gaussians, 110 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 424.4996614255 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 6659 LenC2= 1471 LenP2D= 4382. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 110 RedAO= T EigKep= 1.60D-02 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999885 -0.015032 0.002182 0.000272 Ang= -1.74 deg. ExpMin= 3.61D-02 ExpMax= 4.09D+04 ExpMxC= 6.18D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629257. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -1871.92714185 A.U. after 13 cycles NFock= 13 Conv=0.74D-09 -V/T= 2.0141 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 6659 LenC2= 1471 LenP2D= 4382. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.002801997 0.003982618 0.000254983 2 17 0.027249372 0.003668618 -0.004456186 3 31 0.001664615 0.007979457 0.002521296 4 31 -0.029620920 -0.028311385 0.004062601 5 17 -0.003515932 -0.004375225 0.001616029 6 35 -0.004490814 -0.005839042 -0.000112548 7 35 0.003267937 0.019060898 -0.003215973 8 17 0.002643745 0.003834062 -0.000670204 ------------------------------------------------------------------- Cartesian Forces: Max 0.029620920 RMS 0.011296623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028930803 RMS 0.009516167 Search for a local minimum. Step number 2 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.96D-02 DEPred=-1.51D-02 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 3.27D-01 DXNew= 5.0454D-01 9.8118D-01 Trust test= 1.30D+00 RLast= 3.27D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.11595561 RMS(Int)= 0.02228818 Iteration 2 RMS(Cart)= 0.02200688 RMS(Int)= 0.00926414 Iteration 3 RMS(Cart)= 0.00042876 RMS(Int)= 0.00925926 Iteration 4 RMS(Cart)= 0.00000294 RMS(Int)= 0.00925926 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00925926 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.22877 -0.00246 -0.00843 0.00000 -0.00843 4.22034 R2 5.32283 -0.01502 -0.28463 0.00000 -0.28891 5.03392 R3 4.50619 0.00190 -0.02051 0.00000 -0.01224 4.49395 R4 4.19524 -0.00292 -0.07549 0.00000 -0.07549 4.11976 R5 4.44781 -0.00568 -0.13726 0.00000 -0.13726 4.31055 R6 5.10343 -0.00866 -0.11254 0.00000 -0.12064 4.98279 R7 4.63875 0.01346 0.24461 0.00000 0.24968 4.88843 R8 4.23297 -0.00208 -0.00004 0.00000 -0.00004 4.23293 A1 1.32219 0.02202 0.19824 0.00000 0.21240 1.53458 A2 1.93711 -0.00144 -0.03733 0.00000 -0.03810 1.89901 A3 1.93677 -0.00213 -0.03800 0.00000 -0.03181 1.90496 A4 1.62913 -0.01224 -0.05037 0.00000 -0.07256 1.55657 A5 2.02047 0.00964 0.10994 0.00000 0.10893 2.12941 A6 1.95062 0.00102 -0.01032 0.00000 -0.01213 1.93849 A7 1.95223 0.00061 -0.00708 0.00000 -0.00377 1.94846 A8 1.89510 0.00687 0.04864 0.00000 0.03111 1.92621 A9 1.89380 0.00546 0.04605 0.00000 0.02787 1.92167 A10 1.95537 0.00817 0.15679 0.00000 0.14659 2.10196 A11 1.95632 -0.02893 -0.27615 0.00000 -0.26317 1.69315 A12 1.88148 0.00452 0.02140 0.00000 0.00448 1.88596 A13 1.88274 0.00339 0.02392 0.00000 0.00765 1.89039 A14 1.34222 0.01921 0.13403 0.00000 0.12933 1.47155 D1 1.83530 -0.00558 -0.04675 0.00000 -0.04579 1.78951 D2 -2.17527 0.00451 0.04007 0.00000 0.04318 -2.13209 D3 -0.16914 -0.00085 -0.00164 0.00000 0.00353 -0.16560 D4 2.29277 -0.00879 -0.13093 0.00000 -0.12389 2.16888 D5 0.20087 -0.00217 -0.04233 0.00000 -0.03078 0.17010 D6 -1.86851 0.00775 0.09130 0.00000 0.08553 -1.78298 D7 0.16345 0.00059 -0.00387 0.00000 -0.01067 0.15279 D8 -1.82939 0.00762 0.06441 0.00000 0.06447 -1.76492 D9 2.15632 -0.00731 -0.07211 0.00000 -0.07811 2.07821 D10 -2.30125 0.00802 0.13247 0.00000 0.12622 -2.17503 D11 -0.20860 0.00226 0.04539 0.00000 0.03600 -0.17260 D12 1.86003 -0.00702 -0.08974 0.00000 -0.08320 1.77684 Item Value Threshold Converged? Maximum Force 0.028931 0.000015 NO RMS Force 0.009516 0.000010 NO Maximum Displacement 0.466805 0.000060 NO RMS Displacement 0.130682 0.000040 NO Predicted change in Energy=-2.208450D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -3.805813 -1.785436 1.982502 2 17 0 -3.910944 1.387637 -0.081414 3 31 0 -1.378839 2.010477 -0.625965 4 31 0 -3.238810 -0.891413 0.016061 5 17 0 -1.197665 2.412982 -2.760895 6 35 0 -0.612463 3.471654 0.949090 7 35 0 -0.687556 -0.472021 -0.067459 8 17 0 -3.852728 -1.878856 -1.898494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.786712 0.000000 3 Ga 5.206079 2.663836 0.000000 4 Ga 2.233307 2.378094 3.506088 0.000000 5 Cl 6.850471 3.948776 2.180083 4.774597 0.000000 6 Br 6.237180 4.035473 2.281045 5.177316 3.902209 7 Br 3.956125 3.721391 2.636778 2.586844 3.979705 8 Cl 3.882403 3.738334 4.781879 2.239968 5.119860 6 7 8 6 Br 0.000000 7 Br 4.073278 0.000000 8 Cl 6.872846 3.917931 0.000000 Stoichiometry Br2Cl4Ga2 Framework group C1[X(Br2Cl4Ga2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -3.103222 -2.083592 0.261388 2 17 0 -0.385514 -0.070234 1.964221 3 31 0 1.459743 0.418107 0.106111 4 31 0 -1.999374 -0.142616 0.219071 5 17 0 1.947868 2.542543 0.141707 6 35 0 3.070004 -1.194238 0.208928 7 35 0 -0.329673 -0.112191 -1.756514 8 17 0 -3.116958 1.798625 0.225911 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5012073 0.2123925 0.1938841 Standard basis: SDD (6D, 10F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 214 primitive gaussians, 110 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 425.0717366152 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 6659 LenC2= 1466 LenP2D= 4389. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 110 RedAO= T EigKep= 1.75D-02 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999835 -0.017437 0.004846 0.001418 Ang= -2.08 deg. ExpMin= 3.61D-02 ExpMax= 4.09D+04 ExpMxC= 6.18D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629257. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -1871.94884618 A.U. after 14 cycles NFock= 14 Conv=0.25D-09 -V/T= 2.0141 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 6659 LenC2= 1466 LenP2D= 4389. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.002372769 0.002166932 -0.003724999 2 17 0.014760425 0.005106234 -0.002770819 3 31 -0.008023705 -0.011443784 0.002682886 4 31 -0.006702600 -0.013080473 0.000232861 5 17 -0.000741928 -0.000266182 -0.007653029 6 35 0.002693748 0.006227110 0.008857577 7 35 -0.006729419 0.009297816 -0.001950990 8 17 0.002370710 0.001992347 0.004326511 ------------------------------------------------------------------- Cartesian Forces: Max 0.014760425 RMS 0.006589030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011010163 RMS 0.004744958 Search for a local minimum. Step number 3 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00679 0.03484 0.05804 0.07729 0.09470 Eigenvalues --- 0.09885 0.11627 0.12370 0.12400 0.12741 Eigenvalues --- 0.13117 0.13342 0.13781 0.15355 0.15575 Eigenvalues --- 0.16373 0.17288 0.22217 RFO step: Lambda=-7.23264171D-03 EMin= 6.78621959D-03 Quartic linear search produced a step of 0.39113. Iteration 1 RMS(Cart)= 0.08038773 RMS(Int)= 0.02033593 Iteration 2 RMS(Cart)= 0.01959271 RMS(Int)= 0.00413140 Iteration 3 RMS(Cart)= 0.00012835 RMS(Int)= 0.00413056 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00413056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.22034 -0.00475 -0.00330 -0.04358 -0.04688 4.17346 R2 5.03392 -0.01075 -0.11300 -0.20049 -0.31509 4.71883 R3 4.49395 0.00396 -0.00479 0.03745 0.03626 4.53021 R4 4.11976 0.00738 -0.02952 0.07844 0.04892 4.16868 R5 4.31055 0.01101 -0.05369 0.13247 0.07878 4.38933 R6 4.98279 -0.00691 -0.04719 -0.09343 -0.14428 4.83851 R7 4.88843 -0.00131 0.09766 -0.04611 0.05336 4.94178 R8 4.23293 -0.00523 -0.00002 -0.04886 -0.04888 4.18405 A1 1.53458 0.00820 0.08307 0.03586 0.12494 1.65953 A2 1.89901 -0.00099 -0.01490 -0.01332 -0.02903 1.86998 A3 1.90496 -0.00087 -0.01244 -0.00972 -0.01936 1.88560 A4 1.55657 -0.00524 -0.02838 0.00317 -0.03525 1.52132 A5 2.12941 0.00380 0.04261 0.01898 0.06092 2.19033 A6 1.93849 -0.00004 -0.00474 -0.00578 -0.01198 1.92651 A7 1.94846 0.00050 -0.00147 0.00038 -0.00002 1.94845 A8 1.92621 0.00314 0.01217 0.01611 0.01901 1.94522 A9 1.92167 0.00033 0.01090 -0.00543 -0.00201 1.91966 A10 2.10196 0.00110 0.05733 0.01155 0.06450 2.16646 A11 1.69315 -0.01063 -0.10293 -0.06028 -0.15640 1.53675 A12 1.88596 0.00329 0.00175 0.02285 0.01755 1.90351 A13 1.89039 0.00029 0.00299 0.00006 -0.00212 1.88826 A14 1.47155 0.00771 0.05058 0.02551 0.07303 1.54458 D1 1.78951 -0.00209 -0.01791 0.00471 -0.01232 1.77720 D2 -2.13209 0.00147 0.01689 0.01102 0.02921 -2.10288 D3 -0.16560 -0.00004 0.00138 0.01134 0.01483 -0.15077 D4 2.16888 -0.00400 -0.04846 -0.04361 -0.08863 2.08025 D5 0.17010 -0.00039 -0.01204 -0.01452 -0.02260 0.14750 D6 -1.78298 0.00269 0.03345 0.00355 0.03533 -1.74765 D7 0.15279 0.00014 -0.00417 -0.00791 -0.01516 0.13763 D8 -1.76492 0.00333 0.02522 0.00590 0.03082 -1.73410 D9 2.07821 -0.00293 -0.03055 -0.01706 -0.05052 2.02769 D10 -2.17503 0.00192 0.04937 0.03015 0.07436 -2.10067 D11 -0.17260 0.00060 0.01408 0.01863 0.02930 -0.14330 D12 1.77684 -0.00005 -0.03254 0.01904 -0.01008 1.76676 Item Value Threshold Converged? Maximum Force 0.011010 0.000015 NO RMS Force 0.004745 0.000010 NO Maximum Displacement 0.341522 0.000060 NO RMS Displacement 0.086805 0.000040 NO Predicted change in Energy=-6.160935D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -3.798270 -1.750680 2.011338 2 17 0 -3.730218 1.391940 -0.137254 3 31 0 -1.364826 2.025993 -0.625508 4 31 0 -3.293135 -0.960437 0.011880 5 17 0 -1.229131 2.411004 -2.793377 6 35 0 -0.646672 3.467856 1.047926 7 35 0 -0.741027 -0.403302 -0.110537 8 17 0 -3.881538 -1.927348 -1.891043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.807511 0.000000 3 Ga 5.209401 2.497097 0.000000 4 Ga 2.208501 2.397281 3.611565 0.000000 5 Cl 6.856047 3.787996 2.205969 4.847287 0.000000 6 Br 6.172022 3.901581 2.322735 5.261838 4.026388 7 Br 3.957842 3.486956 2.560428 2.615080 3.918698 8 Cl 3.907265 3.757173 4.854310 2.214103 5.164375 6 7 8 6 Br 0.000000 7 Br 4.041880 0.000000 8 Cl 6.943351 3.918639 0.000000 Stoichiometry Br2Cl4Ga2 Framework group C1[X(Br2Cl4Ga2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -3.027726 -2.166501 0.238318 2 17 0 -0.277341 -0.047449 1.801053 3 31 0 1.476676 0.446413 0.093711 4 31 0 -2.079112 -0.172153 0.224656 5 17 0 1.889292 2.611181 0.192854 6 35 0 3.073761 -1.237043 0.195651 7 35 0 -0.298148 -0.042461 -1.685838 8 17 0 -3.200162 1.736921 0.255255 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5081345 0.2144161 0.1906228 Standard basis: SDD (6D, 10F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 214 primitive gaussians, 110 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 427.7008725781 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 6659 LenC2= 1466 LenP2D= 4390. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 110 RedAO= T EigKep= 1.74D-02 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 -0.009133 -0.000829 -0.006152 Ang= -1.27 deg. ExpMin= 3.61D-02 ExpMax= 4.09D+04 ExpMxC= 6.18D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629257. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -1871.95433018 A.U. after 13 cycles NFock= 13 Conv=0.78D-09 -V/T= 2.0141 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 6659 LenC2= 1466 LenP2D= 4390. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000104011 -0.000027143 -0.000463873 2 17 -0.002289274 0.004714827 -0.000244414 3 31 -0.001559324 -0.001843145 0.001122734 4 31 0.002787622 -0.003217737 -0.001181729 5 17 0.000719917 0.000691407 -0.001104533 6 35 0.001018875 0.001291433 0.000616303 7 35 -0.000724774 -0.001189481 -0.000108085 8 17 -0.000057053 -0.000420162 0.001363596 ------------------------------------------------------------------- Cartesian Forces: Max 0.004714827 RMS 0.001628653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004532085 RMS 0.001201547 Search for a local minimum. Step number 4 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -5.48D-03 DEPred=-6.16D-03 R= 8.90D-01 TightC=F SS= 1.41D+00 RLast= 4.64D-01 DXNew= 8.4853D-01 1.3913D+00 Trust test= 8.90D-01 RLast= 4.64D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00620 0.04169 0.06110 0.07911 0.09701 Eigenvalues --- 0.11134 0.11533 0.12333 0.12401 0.12479 Eigenvalues --- 0.12663 0.12783 0.13234 0.13470 0.13944 Eigenvalues --- 0.17538 0.18025 0.22408 RFO step: Lambda=-5.67093218D-04 EMin= 6.19809845D-03 Quartic linear search produced a step of -0.05449. Iteration 1 RMS(Cart)= 0.04922579 RMS(Int)= 0.00081334 Iteration 2 RMS(Cart)= 0.00090437 RMS(Int)= 0.00020764 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00020764 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.17346 -0.00043 0.00255 -0.00593 -0.00337 4.17009 R2 4.71883 0.00066 0.01717 -0.00837 0.00887 4.72769 R3 4.53021 0.00453 -0.00198 0.04867 0.04662 4.57682 R4 4.16868 0.00125 -0.00267 0.01384 0.01118 4.17985 R5 4.38933 0.00156 -0.00429 0.02015 0.01586 4.40519 R6 4.83851 0.00056 0.00786 0.00346 0.01141 4.84992 R7 4.94178 -0.00152 -0.00291 -0.01707 -0.02006 4.92173 R8 4.18405 -0.00097 0.00266 -0.01035 -0.00769 4.17636 A1 1.65953 -0.00187 -0.00681 -0.00799 -0.01530 1.64423 A2 1.86998 0.00078 0.00158 0.00444 0.00593 1.87591 A3 1.88560 0.00079 0.00106 0.00561 0.00679 1.89239 A4 1.52132 0.00129 0.00192 0.01113 0.01299 1.53431 A5 2.19033 -0.00146 -0.00332 -0.00911 -0.01247 2.17786 A6 1.92651 -0.00026 0.00065 -0.00275 -0.00193 1.92458 A7 1.94845 0.00000 0.00000 -0.00103 -0.00126 1.94719 A8 1.94522 -0.00015 -0.00104 0.00107 0.00039 1.94561 A9 1.91966 -0.00043 0.00011 -0.00440 -0.00408 1.91558 A10 2.16646 -0.00120 -0.00352 -0.00799 -0.01143 2.15504 A11 1.53675 0.00100 0.00852 0.00455 0.01249 1.54925 A12 1.90351 0.00107 -0.00096 0.00705 0.00625 1.90976 A13 1.88826 0.00044 0.00012 0.00380 0.00399 1.89225 A14 1.54458 -0.00039 -0.00398 0.00393 -0.00042 1.54416 D1 1.77720 0.00038 0.00067 0.04328 0.04376 1.82096 D2 -2.10288 -0.00027 -0.00159 0.03939 0.03760 -2.06528 D3 -0.15077 0.00021 -0.00081 0.04243 0.04125 -0.10952 D4 2.08025 -0.00022 0.00483 -0.04360 -0.03888 2.04138 D5 0.14750 -0.00014 0.00123 -0.04082 -0.03963 0.10787 D6 -1.74765 -0.00105 -0.00193 -0.04702 -0.04893 -1.79658 D7 0.13763 0.00001 0.00083 -0.03663 -0.03605 0.10158 D8 -1.73410 -0.00129 -0.00168 -0.04536 -0.04712 -1.78122 D9 2.02769 0.00139 0.00275 -0.02619 -0.02359 2.00409 D10 -2.10067 -0.00006 -0.00405 0.03753 0.03374 -2.06694 D11 -0.14330 0.00011 -0.00160 0.03991 0.03841 -0.10489 D12 1.76676 0.00161 0.00055 0.04919 0.04965 1.81641 Item Value Threshold Converged? Maximum Force 0.004532 0.000015 NO RMS Force 0.001202 0.000010 NO Maximum Displacement 0.117549 0.000060 NO RMS Displacement 0.049387 0.000040 NO Predicted change in Energy=-3.083530D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -3.764128 -1.713142 2.027301 2 17 0 -3.757923 1.406260 -0.190363 3 31 0 -1.373734 2.027317 -0.624957 4 31 0 -3.291487 -0.962155 0.006849 5 17 0 -1.184733 2.467229 -2.784398 6 35 0 -0.655687 3.436994 1.087167 7 35 0 -0.749841 -0.417926 -0.157739 8 17 0 -3.907286 -1.989553 -1.850434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.827367 0.000000 3 Ga 5.171024 2.501788 0.000000 4 Ga 2.206717 2.421950 3.607478 0.000000 5 Cl 6.876134 3.804731 2.211883 4.897973 0.000000 6 Br 6.088527 3.921713 2.331126 5.240900 4.026083 7 Br 3.941816 3.518135 2.566466 2.604465 3.925886 8 Cl 3.890209 3.782815 4.904684 2.210035 5.305420 6 7 8 6 Br 0.000000 7 Br 4.052044 0.000000 8 Cl 6.974941 3.912121 0.000000 Stoichiometry Br2Cl4Ga2 Framework group C1[X(Br2Cl4Ga2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.966616 -2.194858 0.210129 2 17 0 -0.271599 -0.015176 1.833275 3 31 0 1.476696 0.448126 0.104762 4 31 0 -2.074269 -0.176660 0.223882 5 17 0 1.957326 2.604725 0.207240 6 35 0 3.051088 -1.269763 0.170269 7 35 0 -0.312776 0.020010 -1.684443 8 17 0 -3.267120 1.683303 0.267480 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5049226 0.2141558 0.1904070 Standard basis: SDD (6D, 10F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 214 primitive gaussians, 110 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 426.0494759199 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 6659 LenC2= 1464 LenP2D= 4384. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 110 RedAO= T EigKep= 1.75D-02 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.007010 -0.001006 -0.000182 Ang= -0.81 deg. ExpMin= 3.61D-02 ExpMax= 4.09D+04 ExpMxC= 6.18D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629257. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -1871.95474784 A.U. after 11 cycles NFock= 11 Conv=0.43D-09 -V/T= 2.0141 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 6659 LenC2= 1464 LenP2D= 4384. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000127627 0.000115435 0.000226498 2 17 0.000347422 0.001660404 -0.000210288 3 31 -0.001520578 -0.000378246 0.000835665 4 31 0.002088301 -0.001132321 -0.000923291 5 17 0.000436061 0.000210814 0.000261829 6 35 0.000299525 0.000008448 -0.000468175 7 35 -0.001183571 -0.000103674 -0.000054890 8 17 -0.000339532 -0.000380860 0.000332652 ------------------------------------------------------------------- Cartesian Forces: Max 0.002088301 RMS 0.000791878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001554529 RMS 0.000562878 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 DE= -4.18D-04 DEPred=-3.08D-04 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 1.55D-01 DXNew= 1.4270D+00 4.6376D-01 Trust test= 1.35D+00 RLast= 1.55D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00418 0.04050 0.06053 0.07108 0.08385 Eigenvalues --- 0.10892 0.11692 0.12356 0.12391 0.12492 Eigenvalues --- 0.12952 0.13104 0.13474 0.13628 0.15026 Eigenvalues --- 0.17446 0.18014 0.22674 RFO step: Lambda=-2.34888329D-04 EMin= 4.18170131D-03 Quartic linear search produced a step of 0.68963. Iteration 1 RMS(Cart)= 0.08231043 RMS(Int)= 0.00220284 Iteration 2 RMS(Cart)= 0.00239232 RMS(Int)= 0.00056190 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00056190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.17009 0.00020 -0.00233 0.00245 0.00012 4.17021 R2 4.72769 -0.00077 0.00611 -0.04520 -0.03908 4.68862 R3 4.57682 0.00155 0.03215 0.01598 0.04811 4.62493 R4 4.17985 -0.00018 0.00771 -0.00400 0.00371 4.18356 R5 4.40519 -0.00025 0.01094 -0.00566 0.00527 4.41046 R6 4.84992 -0.00006 0.00787 -0.00788 0.00003 4.84994 R7 4.92173 -0.00127 -0.01383 -0.01605 -0.02991 4.89182 R8 4.17636 -0.00001 -0.00530 0.00080 -0.00450 4.17186 A1 1.64423 -0.00022 -0.01055 0.00650 -0.00555 1.63868 A2 1.87591 0.00072 0.00409 0.00508 0.00886 1.88477 A3 1.89239 0.00068 0.00468 0.00600 0.01135 1.90374 A4 1.53431 0.00010 0.00896 0.00390 0.01173 1.54604 A5 2.17786 -0.00087 -0.00860 -0.00531 -0.01409 2.16377 A6 1.92458 -0.00011 -0.00133 -0.00330 -0.00434 1.92024 A7 1.94719 -0.00005 -0.00087 -0.00207 -0.00324 1.94395 A8 1.94561 -0.00053 0.00027 -0.00490 -0.00460 1.94101 A9 1.91558 -0.00002 -0.00281 -0.00053 -0.00306 1.91251 A10 2.15504 -0.00049 -0.00788 -0.00087 -0.00878 2.14626 A11 1.54925 -0.00011 0.00862 -0.00654 0.00076 1.55001 A12 1.90976 0.00055 0.00431 0.00286 0.00752 1.91729 A13 1.89225 0.00076 0.00275 0.00877 0.01164 1.90389 A14 1.54416 0.00023 -0.00029 0.00437 0.00268 1.54683 D1 1.82096 0.00001 0.03018 0.03829 0.06805 1.88900 D2 -2.06528 -0.00001 0.02593 0.04037 0.06607 -1.99921 D3 -0.10952 0.00004 0.02845 0.04010 0.06797 -0.04154 D4 2.04138 -0.00014 -0.02681 -0.04317 -0.07026 1.97112 D5 0.10787 -0.00001 -0.02733 -0.03928 -0.06668 0.04118 D6 -1.79658 -0.00084 -0.03374 -0.04651 -0.08016 -1.87674 D7 0.10158 0.00003 -0.02486 -0.03654 -0.06238 0.03920 D8 -1.78122 -0.00077 -0.03250 -0.04317 -0.07588 -1.85710 D9 2.00409 0.00079 -0.01627 -0.02868 -0.04571 1.95839 D10 -2.06694 0.00063 0.02327 0.04688 0.07017 -1.99677 D11 -0.10489 0.00002 0.02649 0.03909 0.06516 -0.03973 D12 1.81641 0.00064 0.03424 0.04071 0.07461 1.89102 Item Value Threshold Converged? Maximum Force 0.001555 0.000015 NO RMS Force 0.000563 0.000010 NO Maximum Displacement 0.179453 0.000060 NO RMS Displacement 0.082426 0.000040 NO Predicted change in Energy=-1.849589D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -3.709232 -1.632958 2.058282 2 17 0 -3.769501 1.413788 -0.283014 3 31 0 -1.390298 2.029256 -0.624329 4 31 0 -3.286083 -0.969037 -0.003280 5 17 0 -1.119670 2.556453 -2.757386 6 35 0 -0.687675 3.372299 1.150416 7 35 0 -0.765313 -0.430261 -0.240938 8 17 0 -3.957046 -2.084515 -1.786326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.842910 0.000000 3 Ga 5.097615 2.481109 0.000000 4 Ga 2.206782 2.447406 3.601315 0.000000 5 Cl 6.888226 3.801290 2.213844 4.970667 0.000000 6 Br 5.916640 3.922771 2.333916 5.189407 4.015363 7 Br 3.924227 3.525256 2.566480 2.588637 3.921548 8 Cl 3.878959 3.812249 4.986135 2.207654 5.525599 6 7 8 6 Br 0.000000 7 Br 4.049859 0.000000 8 Cl 7.006430 3.913047 0.000000 Stoichiometry Br2Cl4Ga2 Framework group C1[X(Br2Cl4Ga2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.849004 -2.246389 0.169117 2 17 0 -0.258481 0.041146 1.849693 3 31 0 1.476711 0.450247 0.124106 4 31 0 -2.067246 -0.183258 0.216349 5 17 0 2.063144 2.582066 0.236129 6 35 0 2.994928 -1.322348 0.133781 7 35 0 -0.326198 0.128168 -1.673838 8 17 0 -3.373246 1.594921 0.294936 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5023838 0.2154128 0.1908802 Standard basis: SDD (6D, 10F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 214 primitive gaussians, 110 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 424.8129705520 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 6659 LenC2= 1457 LenP2D= 4370. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 110 RedAO= T EigKep= 1.74D-02 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999929 -0.011836 -0.001121 -0.000207 Ang= -1.36 deg. ExpMin= 3.61D-02 ExpMax= 4.09D+04 ExpMxC= 6.18D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629257. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -1871.95498232 A.U. after 11 cycles NFock= 11 Conv=0.30D-09 -V/T= 2.0141 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 6659 LenC2= 1457 LenP2D= 4370. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000304617 0.000343906 0.000423758 2 17 0.000175642 -0.000787166 0.000314580 3 31 -0.000381901 0.001267964 0.000080711 4 31 0.001338980 0.000093076 -0.000714387 5 17 0.000253691 -0.000031687 0.000494529 6 35 0.000052820 -0.000328712 -0.000588024 7 35 -0.000663821 -0.000414389 0.000171262 8 17 -0.000470793 -0.000142992 -0.000182430 ------------------------------------------------------------------- Cartesian Forces: Max 0.001338980 RMS 0.000536022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000992059 RMS 0.000460801 Search for a local minimum. Step number 6 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -2.34D-04 DEPred=-1.85D-04 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 2.48D-01 DXNew= 1.4270D+00 7.4461D-01 Trust test= 1.27D+00 RLast= 2.48D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00299 0.04148 0.05613 0.07067 0.08468 Eigenvalues --- 0.10810 0.11692 0.12360 0.12392 0.12599 Eigenvalues --- 0.13106 0.13159 0.13506 0.13598 0.16223 Eigenvalues --- 0.17489 0.18753 0.23214 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-2.03508126D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.29524 -0.29524 Iteration 1 RMS(Cart)= 0.04223882 RMS(Int)= 0.00062137 Iteration 2 RMS(Cart)= 0.00065644 RMS(Int)= 0.00023277 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00023277 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.17021 0.00035 0.00004 0.00252 0.00256 4.17277 R2 4.68862 0.00002 -0.01154 0.00413 -0.00741 4.68121 R3 4.62493 -0.00050 0.01420 -0.00213 0.01206 4.63699 R4 4.18356 -0.00045 0.00109 -0.00211 -0.00101 4.18255 R5 4.41046 -0.00062 0.00156 -0.00321 -0.00165 4.40881 R6 4.84994 0.00055 0.00001 0.01125 0.01127 4.86121 R7 4.89182 -0.00064 -0.00883 -0.00751 -0.01634 4.87548 R8 4.17186 0.00036 -0.00133 0.00233 0.00100 4.17286 A1 1.63868 0.00046 -0.00164 0.00083 -0.00147 1.63721 A2 1.88477 0.00066 0.00262 0.00490 0.00744 1.89221 A3 1.90374 0.00050 0.00335 0.00437 0.00795 1.91168 A4 1.54604 -0.00058 0.00346 -0.00272 0.00024 1.54628 A5 2.16377 -0.00042 -0.00416 -0.00305 -0.00730 2.15647 A6 1.92024 -0.00002 -0.00128 -0.00136 -0.00250 1.91774 A7 1.94395 -0.00012 -0.00096 -0.00134 -0.00238 1.94157 A8 1.94101 -0.00097 -0.00136 -0.00772 -0.00909 1.93193 A9 1.91251 0.00033 -0.00090 0.00215 0.00139 1.91390 A10 2.14626 0.00009 -0.00259 -0.00083 -0.00347 2.14278 A11 1.55001 -0.00023 0.00022 0.00247 0.00215 1.55216 A12 1.91729 -0.00010 0.00222 -0.00148 0.00088 1.91816 A13 1.90389 0.00085 0.00344 0.00692 0.01038 1.91427 A14 1.54683 0.00034 0.00079 0.00046 0.00065 1.54748 D1 1.88900 -0.00025 0.02009 0.01140 0.03129 1.92030 D2 -1.99921 0.00018 0.01951 0.01521 0.03467 -1.96455 D3 -0.04154 -0.00009 0.02007 0.01329 0.03314 -0.00841 D4 1.97112 0.00025 -0.02074 -0.01065 -0.03156 1.93956 D5 0.04118 0.00010 -0.01969 -0.01302 -0.03280 0.00838 D6 -1.87674 -0.00071 -0.02367 -0.02118 -0.04481 -1.92155 D7 0.03920 0.00009 -0.01842 -0.01250 -0.03122 0.00798 D8 -1.85710 -0.00040 -0.02240 -0.01658 -0.03901 -1.89611 D9 1.95839 0.00038 -0.01349 -0.00904 -0.02282 1.93557 D10 -1.99677 0.00099 0.02072 0.01968 0.04041 -1.95636 D11 -0.03973 -0.00009 0.01924 0.01262 0.03168 -0.00806 D12 1.89102 -0.00019 0.02203 0.01269 0.03456 1.92558 Item Value Threshold Converged? Maximum Force 0.000992 0.000015 NO RMS Force 0.000461 0.000010 NO Maximum Displacement 0.089718 0.000060 NO RMS Displacement 0.042258 0.000040 NO Predicted change in Energy=-4.643065D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -3.684748 -1.586109 2.073028 2 17 0 -3.776546 1.406704 -0.327074 3 31 0 -1.398519 2.033411 -0.624899 4 31 0 -3.278746 -0.975002 -0.009657 5 17 0 -1.085457 2.603930 -2.740373 6 35 0 -0.704252 3.339496 1.179327 7 35 0 -0.770211 -0.437605 -0.283184 8 17 0 -3.986339 -2.129801 -1.753742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.837427 0.000000 3 Ga 5.060294 2.477190 0.000000 4 Ga 2.208136 2.453790 3.600601 0.000000 5 Cl 6.890687 3.807797 2.213308 5.007603 0.000000 6 Br 5.826117 3.929874 2.333044 5.163002 4.006298 7 Br 3.919862 3.527244 2.572443 2.579992 3.922766 8 Cl 3.876948 3.819197 5.030251 2.208185 5.638862 6 7 8 6 Br 0.000000 7 Br 4.050899 0.000000 8 Cl 7.020555 3.920401 0.000000 Stoichiometry Br2Cl4Ga2 Framework group C1[X(Br2Cl4Ga2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.786751 -2.270560 0.151515 2 17 0 -0.263285 0.065468 1.854729 3 31 0 1.479420 0.450865 0.136904 4 31 0 -2.063937 -0.184808 0.206671 5 17 0 2.120035 2.566247 0.253101 6 35 0 2.965657 -1.347405 0.116443 7 35 0 -0.332090 0.183523 -1.669867 8 17 0 -3.426163 1.549911 0.312364 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5011421 0.2159133 0.1910440 Standard basis: SDD (6D, 10F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 214 primitive gaussians, 110 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 424.2593569381 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 6659 LenC2= 1455 LenP2D= 4363. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 110 RedAO= T EigKep= 1.74D-02 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.006239 -0.000213 0.000028 Ang= -0.72 deg. ExpMin= 3.61D-02 ExpMax= 4.09D+04 ExpMxC= 6.18D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629257. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -1871.95504875 A.U. after 10 cycles NFock= 10 Conv=0.96D-09 -V/T= 2.0141 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 6659 LenC2= 1455 LenP2D= 4363. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000208878 0.000347911 0.000240681 2 17 0.000518705 -0.000938387 0.000350360 3 31 -0.000252238 0.001094635 -0.000099728 4 31 0.000630649 0.000065966 -0.000526778 5 17 0.000099544 -0.000117039 0.000308266 6 35 -0.000032616 -0.000275363 -0.000315378 7 35 -0.000494834 -0.000212986 0.000144411 8 17 -0.000260331 0.000035263 -0.000101833 ------------------------------------------------------------------- Cartesian Forces: Max 0.001094635 RMS 0.000414919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000814653 RMS 0.000367803 Search for a local minimum. Step number 7 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -6.64D-05 DEPred=-4.64D-05 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 1.4270D+00 3.6996D-01 Trust test= 1.43D+00 RLast= 1.23D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00253 0.03988 0.05295 0.07305 0.08466 Eigenvalues --- 0.10709 0.11686 0.12353 0.12406 0.12456 Eigenvalues --- 0.13118 0.13332 0.13515 0.13622 0.15613 Eigenvalues --- 0.17064 0.17776 0.22053 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.35095503D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.08938 -1.29390 0.20452 Iteration 1 RMS(Cart)= 0.03335838 RMS(Int)= 0.00038182 Iteration 2 RMS(Cart)= 0.00043552 RMS(Int)= 0.00006044 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.17277 0.00017 0.00276 -0.00091 0.00186 4.17463 R2 4.68121 -0.00017 -0.00008 -0.01274 -0.01282 4.66839 R3 4.63699 -0.00073 0.00330 -0.00030 0.00302 4.64001 R4 4.18255 -0.00031 -0.00186 -0.00004 -0.00190 4.18064 R5 4.40881 -0.00041 -0.00287 0.00004 -0.00284 4.40598 R6 4.86121 0.00040 0.01227 0.00220 0.01446 4.87567 R7 4.87548 -0.00037 -0.01168 -0.00235 -0.01403 4.86145 R8 4.17286 0.00015 0.00201 -0.00217 -0.00016 4.17271 A1 1.63721 0.00060 -0.00047 0.00493 0.00449 1.64170 A2 1.89221 0.00041 0.00629 0.00121 0.00755 1.89976 A3 1.91168 0.00022 0.00633 0.00061 0.00684 1.91852 A4 1.54628 -0.00062 -0.00214 -0.00256 -0.00470 1.54158 A5 2.15647 -0.00005 -0.00508 0.00156 -0.00357 2.15290 A6 1.91774 -0.00001 -0.00184 -0.00112 -0.00293 1.91480 A7 1.94157 -0.00011 -0.00194 -0.00087 -0.00279 1.93879 A8 1.93193 -0.00077 -0.00896 -0.00403 -0.01301 1.91891 A9 1.91390 0.00029 0.00214 0.00116 0.00329 1.91719 A10 2.14278 0.00023 -0.00199 0.00224 0.00010 2.14289 A11 1.55216 -0.00035 0.00219 -0.00413 -0.00191 1.55024 A12 1.91816 -0.00013 -0.00058 0.00022 -0.00045 1.91771 A13 1.91427 0.00058 0.00892 0.00272 0.01154 1.92581 A14 1.54748 0.00036 0.00016 0.00179 0.00195 1.54942 D1 1.92030 -0.00029 0.02017 -0.00001 0.02010 1.94039 D2 -1.96455 0.00021 0.02426 0.00375 0.02807 -1.93648 D3 -0.00841 -0.00011 0.02219 0.00194 0.02412 0.01571 D4 1.93956 0.00019 -0.02001 -0.00281 -0.02290 1.91667 D5 0.00838 0.00011 -0.02210 -0.00192 -0.02413 -0.01575 D6 -1.92155 -0.00036 -0.03242 -0.00329 -0.03570 -1.95725 D7 0.00798 0.00010 -0.02125 -0.00184 -0.02294 -0.01496 D8 -1.89611 -0.00011 -0.02698 -0.00207 -0.02897 -1.92507 D9 1.93557 0.00008 -0.01551 -0.00233 -0.01778 1.91779 D10 -1.95636 0.00081 0.02967 0.00760 0.03735 -1.91901 D11 -0.00806 -0.00011 0.02118 0.00188 0.02310 0.01505 D12 1.92558 -0.00031 0.02239 0.00087 0.02324 1.94883 Item Value Threshold Converged? Maximum Force 0.000815 0.000015 NO RMS Force 0.000368 0.000010 NO Maximum Displacement 0.079625 0.000060 NO RMS Displacement 0.033329 0.000040 NO Predicted change in Energy=-2.798445D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -3.669164 -1.543974 2.083616 2 17 0 -3.775218 1.394401 -0.358628 3 31 0 -1.405532 2.039536 -0.625633 4 31 0 -3.270443 -0.983959 -0.015815 5 17 0 -1.060904 2.640984 -2.726530 6 35 0 -0.718344 3.314073 1.201775 7 35 0 -0.773462 -0.442736 -0.316263 8 17 0 -4.011749 -2.163301 -1.729096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.822283 0.000000 3 Ga 5.030467 2.470405 0.000000 4 Ga 2.209119 2.455385 3.604344 0.000000 5 Cl 6.888715 3.811618 2.212301 5.036890 0.000000 6 Br 5.752008 3.932489 2.331542 5.144785 4.000246 7 Br 3.918831 3.519575 2.580096 2.572568 3.924454 8 Cl 3.877848 3.819866 5.066935 2.208102 5.725689 6 7 8 6 Br 0.000000 7 Br 4.052294 0.000000 8 Cl 7.031226 3.929751 0.000000 Stoichiometry Br2Cl4Ga2 Framework group C1[X(Br2Cl4Ga2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.734233 -2.289796 0.141632 2 17 0 -0.269560 0.080318 1.849787 3 31 0 1.483535 0.451732 0.149313 4 31 0 -2.063731 -0.185560 0.194741 5 17 0 2.162417 2.553832 0.270026 6 35 0 2.942966 -1.365952 0.102660 7 35 0 -0.336131 0.227858 -1.666063 8 17 0 -3.467632 1.513410 0.329933 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5005840 0.2163399 0.1910980 Standard basis: SDD (6D, 10F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 214 primitive gaussians, 110 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 424.0842000566 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 6659 LenC2= 1453 LenP2D= 4360. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 110 RedAO= T EigKep= 1.74D-02 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.005260 -0.000059 -0.000141 Ang= -0.60 deg. ExpMin= 3.61D-02 ExpMax= 4.09D+04 ExpMxC= 6.18D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629257. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -1871.95508854 A.U. after 11 cycles NFock= 11 Conv=0.30D-09 -V/T= 2.0141 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 6659 LenC2= 1453 LenP2D= 4360. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000085186 0.000169581 0.000087130 2 17 0.000108733 -0.000376600 0.000241755 3 31 -0.000006635 0.000538296 -0.000179014 4 31 0.000234867 0.000010847 -0.000198909 5 17 0.000011569 -0.000108290 0.000060248 6 35 -0.000033594 -0.000121125 -0.000018569 7 35 -0.000173236 -0.000153923 0.000087465 8 17 -0.000056518 0.000041214 -0.000080106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000538296 RMS 0.000179895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000362750 RMS 0.000149367 Search for a local minimum. Step number 8 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -3.98D-05 DEPred=-2.80D-05 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 9.69D-02 DXNew= 1.4270D+00 2.9080D-01 Trust test= 1.42D+00 RLast= 9.69D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00317 0.03676 0.04903 0.07322 0.08448 Eigenvalues --- 0.09609 0.11272 0.11692 0.12398 0.12418 Eigenvalues --- 0.13032 0.13066 0.13415 0.13661 0.13742 Eigenvalues --- 0.16818 0.17732 0.22043 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-2.67362043D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.38297 -0.42364 -0.09567 0.13635 Iteration 1 RMS(Cart)= 0.00459920 RMS(Int)= 0.00014973 Iteration 2 RMS(Cart)= 0.00001340 RMS(Int)= 0.00014931 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014931 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.17463 0.00005 0.00059 0.00012 0.00071 4.17534 R2 4.66839 0.00001 0.00072 -0.00089 -0.00017 4.66822 R3 4.64001 -0.00031 -0.00589 0.00170 -0.00419 4.63582 R4 4.18064 -0.00009 -0.00119 0.00013 -0.00106 4.17958 R5 4.40598 -0.00009 -0.00174 0.00043 -0.00130 4.40467 R6 4.87567 0.00021 0.00508 0.00154 0.00661 4.88228 R7 4.86145 -0.00016 -0.00063 -0.00226 -0.00290 4.85855 R8 4.17271 0.00006 0.00051 -0.00003 0.00048 4.17319 A1 1.64170 0.00018 0.00254 -0.00037 0.00259 1.64429 A2 1.89976 0.00013 0.00138 0.00058 0.00200 1.90176 A3 1.91852 -0.00001 0.00075 0.00003 0.00061 1.91913 A4 1.54158 -0.00021 -0.00341 0.00011 -0.00298 1.53860 A5 2.15290 0.00015 0.00085 0.00056 0.00146 2.15435 A6 1.91480 -0.00005 -0.00043 -0.00070 -0.00121 1.91359 A7 1.93879 -0.00012 -0.00053 -0.00068 -0.00116 1.93763 A8 1.91891 -0.00036 -0.00399 -0.00152 -0.00551 1.91341 A9 1.91719 0.00011 0.00162 0.00025 0.00176 1.91895 A10 2.14289 0.00017 0.00138 0.00020 0.00155 2.14444 A11 1.55024 -0.00007 -0.00092 0.00039 -0.00020 1.55005 A12 1.91771 -0.00007 -0.00123 0.00049 -0.00086 1.91685 A13 1.92581 0.00014 0.00241 0.00022 0.00259 1.92840 A14 1.54942 0.00010 0.00035 -0.00003 0.00070 1.55012 D1 1.94039 -0.00020 -0.00285 -0.00382 -0.00656 1.93383 D2 -1.93648 0.00013 0.00033 -0.00249 -0.00212 -1.93860 D3 0.01571 -0.00008 -0.00138 -0.00317 -0.00441 0.01130 D4 1.91667 0.00013 0.00209 0.00341 0.00558 1.92225 D5 -0.01575 0.00008 0.00118 0.00317 0.00440 -0.01135 D6 -1.95725 -0.00004 -0.00092 0.00273 0.00181 -1.95544 D7 -0.01496 0.00008 0.00099 0.00301 0.00421 -0.01075 D8 -1.92507 0.00002 0.00084 0.00242 0.00328 -1.92179 D9 1.91779 -0.00004 0.00035 0.00300 0.00354 1.92133 D10 -1.91901 0.00033 0.00309 -0.00158 0.00154 -1.91747 D11 0.01505 -0.00008 -0.00132 -0.00303 -0.00422 0.01082 D12 1.94883 -0.00016 -0.00268 -0.00233 -0.00492 1.94391 Item Value Threshold Converged? Maximum Force 0.000363 0.000015 NO RMS Force 0.000149 0.000010 NO Maximum Displacement 0.012893 0.000060 NO RMS Displacement 0.004598 0.000040 NO Predicted change in Energy=-4.425718D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -3.673985 -1.543385 2.082466 2 17 0 -3.773210 1.390256 -0.351805 3 31 0 -1.406293 2.042295 -0.625688 4 31 0 -3.267634 -0.986761 -0.016801 5 17 0 -1.063515 2.637901 -2.727959 6 35 0 -0.716028 3.317400 1.199281 7 35 0 -0.772314 -0.442676 -0.312730 8 17 0 -4.011837 -2.160007 -1.733338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.813367 0.000000 3 Ga 5.033252 2.470316 0.000000 4 Ga 2.209497 2.453170 3.607008 0.000000 5 Cl 6.887518 3.813813 2.211739 5.034550 0.000000 6 Br 5.758190 3.932697 2.330852 5.149306 4.000710 7 Br 3.920232 3.516609 2.583593 2.571035 3.925314 8 Cl 3.880043 3.817059 5.067059 2.208358 5.718548 6 7 8 6 Br 0.000000 7 Br 4.053087 0.000000 8 Cl 7.033107 3.932158 0.000000 Stoichiometry Br2Cl4Ga2 Framework group C1[X(Br2Cl4Ga2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.736049 -2.289647 0.146119 2 17 0 -0.272715 0.073567 1.845818 3 31 0 1.484905 0.452093 0.151725 4 31 0 -2.065187 -0.184937 0.191048 5 17 0 2.157222 2.555777 0.271267 6 35 0 2.946864 -1.362615 0.102888 7 35 0 -0.335909 0.224350 -1.666989 8 17 0 -3.465791 1.516621 0.331946 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5007859 0.2162039 0.1909926 Standard basis: SDD (6D, 10F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 214 primitive gaussians, 110 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 424.1815348712 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 6659 LenC2= 1453 LenP2D= 4359. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 110 RedAO= T EigKep= 1.74D-02 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000079 0.000110 -0.000218 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=19629257. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -1871.95509601 A.U. after 10 cycles NFock= 10 Conv=0.25D-09 -V/T= 2.0141 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 6659 LenC2= 1453 LenP2D= 4359. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000018729 0.000050087 0.000000716 2 17 0.000026309 0.000099582 0.000068419 3 31 -0.000075185 0.000101140 -0.000060892 4 31 0.000154278 -0.000115194 -0.000044366 5 17 0.000001602 -0.000061706 -0.000033025 6 35 -0.000007123 -0.000037912 0.000051827 7 35 -0.000107016 -0.000053522 0.000025350 8 17 0.000025865 0.000017525 -0.000008029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154278 RMS 0.000065146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000132963 RMS 0.000054756 Search for a local minimum. Step number 9 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 DE= -7.47D-06 DEPred=-4.43D-06 R= 1.69D+00 TightC=F SS= 1.41D+00 RLast= 1.87D-02 DXNew= 1.4270D+00 5.5978D-02 Trust test= 1.69D+00 RLast= 1.87D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00285 0.02696 0.05075 0.07215 0.08222 Eigenvalues --- 0.08827 0.10921 0.11695 0.12396 0.12433 Eigenvalues --- 0.12766 0.13040 0.13418 0.13545 0.14165 Eigenvalues --- 0.16876 0.17901 0.22684 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-3.93180442D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.04518 -2.64627 0.47261 0.42181 -0.29333 Iteration 1 RMS(Cart)= 0.00894479 RMS(Int)= 0.00029052 Iteration 2 RMS(Cart)= 0.00003093 RMS(Int)= 0.00028935 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028935 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.17534 -0.00001 0.00005 0.00000 0.00006 4.17540 R2 4.66822 -0.00006 -0.00315 -0.00082 -0.00397 4.66425 R3 4.63582 0.00008 0.00219 0.00016 0.00233 4.63815 R4 4.17958 0.00001 0.00019 -0.00011 0.00007 4.17965 R5 4.40467 0.00002 0.00080 -0.00075 0.00005 4.40472 R6 4.88228 0.00003 0.00338 0.00004 0.00344 4.88572 R7 4.85855 -0.00013 -0.00417 -0.00070 -0.00486 4.85369 R8 4.17319 -0.00001 -0.00036 0.00027 -0.00010 4.17309 A1 1.64429 -0.00003 0.00116 -0.00021 0.00012 1.64441 A2 1.90176 0.00002 0.00120 0.00000 0.00111 1.90287 A3 1.91913 -0.00004 -0.00056 0.00022 0.00000 1.91913 A4 1.53860 0.00002 0.00014 0.00023 -0.00026 1.53834 A5 2.15435 0.00013 0.00193 0.00016 0.00201 2.15636 A6 1.91359 -0.00007 -0.00167 -0.00034 -0.00187 1.91172 A7 1.93763 -0.00008 -0.00133 -0.00024 -0.00167 1.93596 A8 1.91341 -0.00010 -0.00362 0.00007 -0.00354 1.90987 A9 1.91895 0.00002 0.00055 0.00042 0.00116 1.92011 A10 2.14444 0.00006 0.00098 -0.00006 0.00099 2.14543 A11 1.55005 0.00003 0.00069 0.00019 0.00022 1.55027 A12 1.91685 0.00001 0.00060 -0.00035 0.00050 1.91735 A13 1.92840 -0.00002 0.00044 -0.00020 0.00034 1.92874 A14 1.55012 -0.00001 0.00096 -0.00020 0.00004 1.55016 D1 1.93383 -0.00010 -0.00957 -0.00076 -0.01052 1.92331 D2 -1.93860 0.00006 -0.00627 -0.00033 -0.00667 -1.94526 D3 0.01130 -0.00003 -0.00784 -0.00047 -0.00855 0.00275 D4 1.92225 0.00005 0.00863 0.00100 0.00950 1.93175 D5 -0.01135 0.00003 0.00817 0.00047 0.00858 -0.00277 D6 -1.95544 0.00004 0.00740 0.00066 0.00808 -1.94736 D7 -0.01075 0.00003 0.00811 0.00045 0.00813 -0.00262 D8 -1.92179 0.00001 0.00688 0.00039 0.00722 -1.91457 D9 1.92133 -0.00002 0.00746 0.00075 0.00784 1.92917 D10 -1.91747 0.00007 -0.00391 -0.00065 -0.00462 -1.92209 D11 0.01082 -0.00003 -0.00748 -0.00045 -0.00819 0.00263 D12 1.94391 -0.00001 -0.00658 -0.00077 -0.00753 1.93638 Item Value Threshold Converged? Maximum Force 0.000133 0.000015 NO RMS Force 0.000055 0.000010 NO Maximum Displacement 0.022468 0.000060 NO RMS Displacement 0.008946 0.000040 NO Predicted change in Energy=-7.488442D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -3.680435 -1.549631 2.078923 2 17 0 -3.771831 1.392226 -0.339916 3 31 0 -1.408284 2.043629 -0.625213 4 31 0 -3.265503 -0.987609 -0.017257 5 17 0 -1.070392 2.627127 -2.731708 6 35 0 -0.710564 3.323287 1.193759 7 35 0 -0.772165 -0.441624 -0.303921 8 17 0 -4.005643 -2.152379 -1.741241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.809680 0.000000 3 Ga 5.038506 2.468213 0.000000 4 Ga 2.209527 2.454403 3.606561 0.000000 5 Cl 6.884752 3.813584 2.211777 5.025243 0.000000 6 Br 5.774857 3.930968 2.330878 5.155395 4.002924 7 Br 3.919651 3.516007 2.585413 2.568465 3.924324 8 Cl 3.881072 3.818718 5.059474 2.208306 5.695648 6 7 8 6 Br 0.000000 7 Br 4.052332 0.000000 8 Cl 7.032402 3.930388 0.000000 Stoichiometry Br2Cl4Ga2 Framework group C1[X(Br2Cl4Ga2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.744980 -2.286439 0.152902 2 17 0 -0.270847 0.064943 1.845041 3 31 0 1.484132 0.452387 0.153292 4 31 0 -2.065607 -0.184267 0.189497 5 17 0 2.143003 2.560650 0.267639 6 35 0 2.954178 -1.355781 0.103414 7 35 0 -0.335958 0.213032 -1.667242 8 17 0 -3.457294 1.524641 0.328978 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5011745 0.2161347 0.1909812 Standard basis: SDD (6D, 10F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 214 primitive gaussians, 110 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 424.3117805433 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 6659 LenC2= 1453 LenP2D= 4359. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 110 RedAO= T EigKep= 1.74D-02 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001045 -0.000039 -0.000329 Ang= 0.13 deg. ExpMin= 3.61D-02 ExpMax= 4.09D+04 ExpMxC= 6.18D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629257. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -1871.95509840 A.U. after 9 cycles NFock= 9 Conv=0.90D-09 -V/T= 2.0141 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 6659 LenC2= 1453 LenP2D= 4359. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000015680 -0.000007375 -0.000016613 2 17 -0.000080979 0.000090965 -0.000033120 3 31 0.000022043 0.000044643 0.000008920 4 31 0.000045338 -0.000086147 0.000082230 5 17 -0.000000022 -0.000025447 -0.000003916 6 35 0.000001631 -0.000012424 0.000002934 7 35 0.000021065 -0.000017111 -0.000029597 8 17 0.000006604 0.000012895 -0.000010838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090965 RMS 0.000039828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000098721 RMS 0.000029401 Search for a local minimum. Step number 10 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 DE= -2.39D-06 DEPred=-7.49D-07 R= 3.19D+00 TightC=F SS= 1.41D+00 RLast= 2.94D-02 DXNew= 1.4270D+00 8.8269D-02 Trust test= 3.19D+00 RLast= 2.94D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00211 0.01815 0.05109 0.07041 0.08153 Eigenvalues --- 0.10125 0.10666 0.11690 0.12377 0.12436 Eigenvalues --- 0.12790 0.13055 0.13176 0.13487 0.13836 Eigenvalues --- 0.17417 0.17720 0.21080 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-8.17587289D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.13343 -0.08304 -0.14152 0.16677 -0.07565 Iteration 1 RMS(Cart)= 0.00134319 RMS(Int)= 0.00001476 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00001475 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.17540 -0.00001 0.00007 -0.00015 -0.00008 4.17532 R2 4.66425 0.00004 0.00007 0.00005 0.00012 4.66436 R3 4.63815 0.00010 0.00074 0.00074 0.00148 4.63963 R4 4.17965 0.00000 0.00005 -0.00009 -0.00004 4.17961 R5 4.40472 0.00000 0.00007 -0.00014 -0.00006 4.40466 R6 4.88572 0.00001 0.00033 0.00024 0.00056 4.88629 R7 4.85369 0.00000 -0.00075 0.00011 -0.00064 4.85306 R8 4.17309 0.00000 0.00010 -0.00010 0.00000 4.17310 A1 1.64441 -0.00004 -0.00037 0.00006 -0.00036 1.64405 A2 1.90287 -0.00002 0.00012 -0.00001 0.00011 1.90298 A3 1.91913 0.00001 0.00001 0.00011 0.00013 1.91926 A4 1.53834 0.00003 0.00026 -0.00005 0.00018 1.53852 A5 2.15636 0.00003 0.00011 0.00028 0.00038 2.15674 A6 1.91172 -0.00005 -0.00023 -0.00031 -0.00053 1.91120 A7 1.93596 -0.00001 -0.00021 -0.00012 -0.00033 1.93563 A8 1.90987 0.00002 -0.00025 0.00000 -0.00026 1.90961 A9 1.92011 0.00004 0.00005 0.00042 0.00048 1.92059 A10 2.14543 0.00000 -0.00006 0.00011 0.00004 2.14548 A11 1.55027 0.00002 0.00036 -0.00016 0.00016 1.55043 A12 1.91735 -0.00004 0.00013 -0.00034 -0.00021 1.91714 A13 1.92874 -0.00003 -0.00009 -0.00011 -0.00020 1.92854 A14 1.55016 -0.00001 -0.00009 0.00015 0.00002 1.55018 D1 1.92331 -0.00002 -0.00120 -0.00023 -0.00144 1.92186 D2 -1.94526 0.00002 -0.00093 0.00025 -0.00068 -1.94595 D3 0.00275 0.00002 -0.00105 0.00011 -0.00096 0.00179 D4 1.93175 0.00004 0.00125 0.00027 0.00151 1.93325 D5 -0.00277 -0.00002 0.00108 -0.00011 0.00096 -0.00180 D6 -1.94736 0.00001 0.00103 0.00010 0.00114 -1.94623 D7 -0.00262 -0.00002 0.00103 -0.00011 0.00091 -0.00171 D8 -1.91457 -0.00001 0.00082 -0.00005 0.00077 -1.91380 D9 1.92917 0.00001 0.00112 -0.00002 0.00108 1.93026 D10 -1.92209 -0.00001 -0.00088 0.00013 -0.00076 -1.92285 D11 0.00263 0.00002 -0.00101 0.00011 -0.00092 0.00172 D12 1.93638 -0.00002 -0.00076 -0.00034 -0.00110 1.93528 Item Value Threshold Converged? Maximum Force 0.000099 0.000015 NO RMS Force 0.000029 0.000010 NO Maximum Displacement 0.003257 0.000060 NO RMS Displacement 0.001343 0.000040 NO Predicted change in Energy=-1.309438D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -3.681460 -1.550913 2.078488 2 17 0 -3.772205 1.392911 -0.338421 3 31 0 -1.408667 2.043955 -0.625153 4 31 0 -3.265116 -0.987745 -0.017061 5 17 0 -1.071217 2.625403 -2.732262 6 35 0 -0.709554 3.323995 1.192972 7 35 0 -0.772113 -0.441371 -0.302878 8 17 0 -4.004487 -2.151210 -1.742258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.809958 0.000000 3 Ga 5.039675 2.468275 0.000000 4 Ga 2.209485 2.455185 3.606575 0.000000 5 Cl 6.884642 3.813771 2.211756 5.023978 0.000000 6 Br 5.777637 3.931168 2.330845 5.156179 4.003285 7 Br 3.919985 3.516590 2.585712 2.568128 3.923834 8 Cl 3.881082 3.819097 5.058221 2.208307 5.692119 6 7 8 6 Br 0.000000 7 Br 4.052093 0.000000 8 Cl 7.032071 3.929835 0.000000 Stoichiometry Br2Cl4Ga2 Framework group C1[X(Br2Cl4Ga2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.746824 -2.285858 0.153669 2 17 0 -0.270567 0.063849 1.845651 3 31 0 1.484100 0.452317 0.153724 4 31 0 -2.065668 -0.184289 0.189158 5 17 0 2.141053 2.561214 0.267009 6 35 0 2.955111 -1.355007 0.103258 7 35 0 -0.335833 0.211692 -1.667223 8 17 0 -3.455787 1.525921 0.328344 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5011847 0.2161176 0.1909771 Standard basis: SDD (6D, 10F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 214 primitive gaussians, 110 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 424.3108602311 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 6659 LenC2= 1455 LenP2D= 4361. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 110 RedAO= T EigKep= 1.74D-02 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000121 0.000001 -0.000014 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19629257. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -1871.95509862 A.U. after 8 cycles NFock= 8 Conv=0.61D-09 -V/T= 2.0141 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 6659 LenC2= 1455 LenP2D= 4361. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000011904 -0.000008002 -0.000009803 2 17 -0.000017734 0.000030644 -0.000032455 3 31 -0.000004852 0.000020102 0.000015254 4 31 0.000018605 -0.000029879 0.000066690 5 17 -0.000001163 -0.000013429 -0.000005809 6 35 0.000000637 -0.000003635 0.000002367 7 35 0.000015169 -0.000006720 -0.000024406 8 17 0.000001240 0.000010919 -0.000011837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066690 RMS 0.000020738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039326 RMS 0.000017027 Search for a local minimum. Step number 11 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 DE= -2.19D-07 DEPred=-1.31D-07 R= 1.67D+00 Trust test= 1.67D+00 RLast= 4.15D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00235 0.01638 0.05227 0.06234 0.07216 Eigenvalues --- 0.08290 0.09964 0.11693 0.12372 0.12445 Eigenvalues --- 0.12606 0.12989 0.13140 0.13508 0.13703 Eigenvalues --- 0.14891 0.17588 0.20747 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-3.49462347D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.68586 -0.71337 0.01511 0.01819 -0.00578 Iteration 1 RMS(Cart)= 0.00060993 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.17532 -0.00001 -0.00005 -0.00004 -0.00009 4.17523 R2 4.66436 0.00000 0.00012 -0.00042 -0.00030 4.66406 R3 4.63963 0.00003 0.00102 0.00010 0.00112 4.64075 R4 4.17961 0.00000 -0.00003 0.00004 0.00002 4.17963 R5 4.40466 0.00000 -0.00004 0.00003 -0.00001 4.40465 R6 4.88629 0.00001 0.00029 0.00014 0.00043 4.88672 R7 4.85306 0.00001 -0.00035 0.00009 -0.00026 4.85280 R8 4.17310 0.00000 0.00000 0.00004 0.00003 4.17313 A1 1.64405 -0.00001 -0.00026 0.00010 -0.00015 1.64390 A2 1.90298 -0.00002 0.00007 -0.00007 -0.00001 1.90297 A3 1.91926 0.00001 0.00012 0.00003 0.00015 1.91940 A4 1.53852 0.00001 0.00014 0.00001 0.00015 1.53867 A5 2.15674 0.00002 0.00017 0.00016 0.00033 2.15707 A6 1.91120 -0.00003 -0.00031 -0.00015 -0.00046 1.91073 A7 1.93563 0.00000 -0.00018 -0.00003 -0.00021 1.93542 A8 1.90961 0.00002 -0.00008 0.00012 0.00004 1.90965 A9 1.92059 0.00004 0.00029 0.00028 0.00057 1.92116 A10 2.14548 0.00000 -0.00002 0.00007 0.00005 2.14553 A11 1.55043 0.00001 0.00010 -0.00009 0.00001 1.55044 A12 1.91714 -0.00004 -0.00015 -0.00031 -0.00045 1.91668 A13 1.92854 -0.00002 -0.00011 -0.00013 -0.00024 1.92830 A14 1.55018 -0.00001 0.00002 -0.00002 0.00000 1.55017 D1 1.92186 -0.00001 -0.00050 -0.00003 -0.00053 1.92133 D2 -1.94595 0.00001 -0.00010 0.00015 0.00006 -1.94589 D3 0.00179 0.00002 -0.00023 0.00013 -0.00010 0.00170 D4 1.93325 0.00002 0.00057 0.00015 0.00072 1.93397 D5 -0.00180 -0.00002 0.00023 -0.00013 0.00010 -0.00171 D6 -1.94623 0.00001 0.00033 0.00007 0.00040 -1.94582 D7 -0.00171 -0.00002 0.00022 -0.00013 0.00009 -0.00162 D8 -1.91380 0.00000 0.00012 -0.00004 0.00009 -1.91371 D9 1.93026 0.00000 0.00038 -0.00010 0.00028 1.93054 D10 -1.92285 -0.00001 -0.00020 0.00000 -0.00020 -1.92305 D11 0.00172 0.00002 -0.00022 0.00013 -0.00009 0.00163 D12 1.93528 -0.00002 -0.00035 -0.00025 -0.00060 1.93468 Item Value Threshold Converged? Maximum Force 0.000039 0.000015 NO RMS Force 0.000017 0.000010 NO Maximum Displacement 0.001574 0.000060 NO RMS Displacement 0.000610 0.000040 NO Predicted change in Energy=-6.958778D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -3.682055 -1.551540 2.078458 2 17 0 -3.772327 1.393282 -0.338057 3 31 0 -1.408965 2.044198 -0.625137 4 31 0 -3.264782 -0.987892 -0.016726 5 17 0 -1.071574 2.624570 -2.732561 6 35 0 -0.709183 3.324139 1.192790 7 35 0 -0.772000 -0.441241 -0.302720 8 17 0 -4.003931 -2.150492 -1.742622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.810468 0.000000 3 Ga 5.040406 2.468114 0.000000 4 Ga 2.209437 2.455778 3.606631 0.000000 5 Cl 6.884796 3.813632 2.211765 5.023526 0.000000 6 Br 5.778808 3.931228 2.330838 5.156319 4.003637 7 Br 3.920611 3.516915 2.585940 2.567992 3.923401 8 Cl 3.881107 3.819002 5.057474 2.208324 5.690336 6 7 8 6 Br 0.000000 7 Br 4.051985 0.000000 8 Cl 7.031614 3.929407 0.000000 Stoichiometry Br2Cl4Ga2 Framework group C1[X(Br2Cl4Ga2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.747847 -2.285663 0.153976 2 17 0 -0.270333 0.063553 1.845952 3 31 0 1.484137 0.452222 0.154101 4 31 0 -2.065683 -0.184461 0.188829 5 17 0 2.140250 2.561417 0.266852 6 35 0 2.955294 -1.354956 0.103048 7 35 0 -0.335718 0.211537 -1.667240 8 17 0 -3.454849 1.526523 0.328272 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5011408 0.2161200 0.1909780 Standard basis: SDD (6D, 10F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 214 primitive gaussians, 110 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 424.3102734231 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 6659 LenC2= 1455 LenP2D= 4361. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 110 RedAO= T EigKep= 1.74D-02 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000007 0.000000 0.000018 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19629257. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -1871.95509871 A.U. after 8 cycles NFock= 8 Conv=0.42D-09 -V/T= 2.0141 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 6659 LenC2= 1455 LenP2D= 4361. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000005747 -0.000004739 -0.000003632 2 17 0.000006992 -0.000012838 -0.000017550 3 31 -0.000009901 0.000006341 0.000007319 4 31 0.000008217 0.000011863 0.000032554 5 17 0.000000214 -0.000003270 -0.000001288 6 35 -0.000000015 0.000001011 -0.000000607 7 35 0.000001611 -0.000004674 -0.000009300 8 17 -0.000001371 0.000006306 -0.000007498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032554 RMS 0.000009731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024761 RMS 0.000008433 Search for a local minimum. Step number 12 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 DE= -8.97D-08 DEPred=-6.96D-08 R= 1.29D+00 Trust test= 1.29D+00 RLast= 2.03D-03 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00222 0.01617 0.04724 0.05277 0.07269 Eigenvalues --- 0.08275 0.10438 0.11697 0.12192 0.12377 Eigenvalues --- 0.12464 0.13009 0.13129 0.13606 0.13840 Eigenvalues --- 0.13930 0.17722 0.20942 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-8.25926903D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.87954 -1.31260 0.40841 0.04535 -0.02070 Iteration 1 RMS(Cart)= 0.00024594 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.17523 0.00000 -0.00003 -0.00001 -0.00005 4.17518 R2 4.66406 -0.00001 -0.00022 0.00004 -0.00019 4.66387 R3 4.64075 -0.00001 0.00020 -0.00015 0.00005 4.64080 R4 4.17963 0.00000 0.00001 -0.00001 0.00000 4.17963 R5 4.40465 0.00000 -0.00001 0.00001 -0.00001 4.40464 R6 4.88672 0.00000 0.00019 0.00002 0.00021 4.88693 R7 4.85280 0.00000 0.00011 -0.00011 0.00000 4.85280 R8 4.17313 0.00000 0.00004 0.00001 0.00005 4.17318 A1 1.64390 0.00000 0.00007 -0.00005 0.00002 1.64391 A2 1.90297 -0.00001 -0.00004 0.00000 -0.00004 1.90293 A3 1.91940 0.00001 0.00009 0.00000 0.00009 1.91949 A4 1.53867 0.00000 0.00000 0.00002 0.00002 1.53869 A5 2.15707 0.00000 0.00010 -0.00001 0.00009 2.15716 A6 1.91073 -0.00001 -0.00016 0.00000 -0.00015 1.91058 A7 1.93542 0.00000 -0.00002 0.00000 -0.00003 1.93539 A8 1.90965 0.00001 0.00012 0.00008 0.00020 1.90985 A9 1.92116 0.00002 0.00030 0.00004 0.00034 1.92150 A10 2.14553 0.00000 0.00003 -0.00002 0.00001 2.14554 A11 1.55044 0.00000 -0.00007 0.00009 0.00002 1.55046 A12 1.91668 -0.00002 -0.00034 -0.00009 -0.00043 1.91625 A13 1.92830 -0.00001 -0.00008 -0.00006 -0.00014 1.92816 A14 1.55017 0.00000 0.00000 -0.00006 -0.00006 1.55012 D1 1.92133 0.00000 0.00028 -0.00007 0.00021 1.92154 D2 -1.94589 0.00000 0.00047 -0.00008 0.00038 -1.94550 D3 0.00170 0.00001 0.00045 -0.00008 0.00037 0.00207 D4 1.93397 0.00001 -0.00014 0.00016 0.00002 1.93399 D5 -0.00171 -0.00001 -0.00045 0.00008 -0.00037 -0.00208 D6 -1.94582 0.00000 -0.00030 0.00012 -0.00018 -1.94600 D7 -0.00162 -0.00001 -0.00043 0.00007 -0.00035 -0.00197 D8 -1.91371 0.00000 -0.00037 0.00007 -0.00030 -1.91401 D9 1.93054 0.00000 -0.00034 0.00009 -0.00026 1.93029 D10 -1.92305 -0.00001 0.00030 -0.00020 0.00010 -1.92296 D11 0.00163 0.00001 0.00043 -0.00007 0.00036 0.00198 D12 1.93468 -0.00002 0.00003 -0.00015 -0.00012 1.93456 Item Value Threshold Converged? Maximum Force 0.000025 0.000015 NO RMS Force 0.000008 0.000010 YES Maximum Displacement 0.000683 0.000060 NO RMS Displacement 0.000246 0.000040 NO Predicted change in Energy=-1.252843D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -3.682144 -1.551560 2.078641 2 17 0 -3.772308 1.393171 -0.338418 3 31 0 -1.409055 2.044251 -0.625166 4 31 0 -3.264605 -0.987914 -0.016464 5 17 0 -1.071511 2.624602 -2.732571 6 35 0 -0.709339 3.323977 1.192932 7 35 0 -0.771882 -0.441287 -0.303027 8 17 0 -4.003974 -2.150215 -1.742500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.810740 0.000000 3 Ga 5.040572 2.468015 0.000000 4 Ga 2.209412 2.455806 3.606606 0.000000 5 Cl 6.885020 3.813489 2.211764 5.023661 0.000000 6 Br 5.778660 3.931263 2.330834 5.156009 4.003732 7 Br 3.921055 3.516966 2.586051 2.567993 3.923282 8 Cl 3.881118 3.818468 5.057231 2.208350 5.690207 6 7 8 6 Br 0.000000 7 Br 4.052039 0.000000 8 Cl 7.031228 3.929241 0.000000 Stoichiometry Br2Cl4Ga2 Framework group C1[X(Br2Cl4Ga2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.748022 -2.285704 0.153916 2 17 0 -0.270392 0.063814 1.845915 3 31 0 1.484176 0.452154 0.154235 4 31 0 -2.065606 -0.184609 0.188666 5 17 0 2.140468 2.561293 0.266975 6 35 0 2.955014 -1.355274 0.102995 7 35 0 -0.335688 0.211977 -1.667322 8 17 0 -3.454530 1.526568 0.328576 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5010933 0.2161322 0.1909840 Standard basis: SDD (6D, 10F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 214 primitive gaussians, 110 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 424.3137442709 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 6659 LenC2= 1455 LenP2D= 4361. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 110 RedAO= T EigKep= 1.74D-02 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000043 0.000002 0.000031 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=19629257. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -1871.95509873 A.U. after 7 cycles NFock= 7 Conv=0.59D-09 -V/T= 2.0141 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 6659 LenC2= 1455 LenP2D= 4361. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000000500 -0.000001702 -0.000000346 2 17 0.000005164 -0.000008065 -0.000004913 3 31 -0.000004647 -0.000000851 -0.000000634 4 31 0.000005803 0.000008994 0.000006444 5 17 0.000001537 0.000000412 0.000000009 6 35 -0.000000500 0.000001562 -0.000000662 7 35 -0.000007022 -0.000001312 0.000001951 8 17 0.000000166 0.000000963 -0.000001848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008994 RMS 0.000003888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007070 RMS 0.000002843 Search for a local minimum. Step number 13 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 DE= -2.28D-08 DEPred=-1.25D-08 R= 1.82D+00 Trust test= 1.82D+00 RLast= 1.20D-03 DXMaxT set to 8.49D-01 ITU= 0 0 0 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00213 0.01618 0.04037 0.05209 0.07197 Eigenvalues --- 0.08173 0.09117 0.11679 0.11862 0.12378 Eigenvalues --- 0.12464 0.12952 0.13011 0.13325 0.13651 Eigenvalues --- 0.14401 0.17504 0.20728 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-9.29638395D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.41030 -0.57407 0.19916 -0.02911 -0.00628 Iteration 1 RMS(Cart)= 0.00006698 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.17518 0.00000 -0.00001 0.00000 -0.00001 4.17518 R2 4.66387 0.00000 -0.00005 -0.00002 -0.00007 4.66380 R3 4.64080 -0.00001 -0.00010 0.00001 -0.00009 4.64071 R4 4.17963 0.00000 0.00000 0.00001 0.00000 4.17963 R5 4.40464 0.00000 0.00000 0.00001 0.00000 4.40464 R6 4.88693 0.00000 0.00006 -0.00002 0.00004 4.88697 R7 4.85280 -0.00001 -0.00001 -0.00006 -0.00007 4.85273 R8 4.17318 0.00000 0.00001 0.00000 0.00002 4.17320 A1 1.64391 0.00000 0.00002 -0.00001 0.00001 1.64392 A2 1.90293 0.00000 -0.00001 0.00001 0.00000 1.90293 A3 1.91949 0.00000 0.00002 0.00000 0.00002 1.91951 A4 1.53869 0.00000 -0.00001 0.00000 -0.00001 1.53868 A5 2.15716 0.00000 0.00001 -0.00002 0.00000 2.15716 A6 1.91058 0.00000 -0.00002 0.00001 -0.00001 1.91057 A7 1.93539 0.00000 0.00000 -0.00001 0.00000 1.93539 A8 1.90985 0.00001 0.00004 0.00005 0.00009 1.90994 A9 1.92150 0.00000 0.00007 -0.00001 0.00006 1.92156 A10 2.14554 0.00000 0.00000 -0.00001 0.00000 2.14553 A11 1.55046 0.00000 0.00001 0.00000 0.00002 1.55047 A12 1.91625 -0.00001 -0.00011 -0.00002 -0.00013 1.91613 A13 1.92816 0.00000 -0.00002 -0.00001 -0.00003 1.92813 A14 1.55012 0.00000 -0.00002 0.00001 -0.00002 1.55010 D1 1.92154 0.00000 0.00006 0.00000 0.00006 1.92160 D2 -1.94550 0.00000 0.00008 -0.00001 0.00008 -1.94543 D3 0.00207 0.00000 0.00008 -0.00001 0.00007 0.00214 D4 1.93399 0.00000 0.00000 0.00001 0.00001 1.93400 D5 -0.00208 0.00000 -0.00008 0.00001 -0.00007 -0.00215 D6 -1.94600 0.00000 -0.00005 0.00002 -0.00003 -1.94603 D7 -0.00197 0.00000 -0.00008 0.00001 -0.00007 -0.00204 D8 -1.91401 0.00000 -0.00007 0.00000 -0.00007 -1.91408 D9 1.93029 0.00000 -0.00006 0.00002 -0.00005 1.93024 D10 -1.92296 0.00000 0.00002 -0.00006 -0.00004 -1.92300 D11 0.00198 0.00000 0.00008 -0.00001 0.00007 0.00205 D12 1.93456 -0.00001 -0.00004 -0.00003 -0.00007 1.93449 Item Value Threshold Converged? Maximum Force 0.000007 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000239 0.000060 NO RMS Displacement 0.000067 0.000040 NO Predicted change in Energy=-1.720483D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -3.682141 -1.551616 2.078682 2 17 0 -3.772292 1.393119 -0.338498 3 31 0 -1.409082 2.044245 -0.625183 4 31 0 -3.264565 -0.987893 -0.016391 5 17 0 -1.071486 2.624602 -2.732579 6 35 0 -0.709385 3.323964 1.192931 7 35 0 -0.771883 -0.441309 -0.303046 8 17 0 -4.003985 -2.150088 -1.742489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.810820 0.000000 3 Ga 5.040625 2.467978 0.000000 4 Ga 2.209408 2.455760 3.606564 0.000000 5 Cl 6.885095 3.813466 2.211765 5.023682 0.000000 6 Br 5.778677 3.931263 2.330835 5.155920 4.003729 7 Br 3.921098 3.516935 2.586073 2.567954 3.923290 8 Cl 3.881121 3.818271 5.057107 2.208360 5.690123 6 7 8 6 Br 0.000000 7 Br 4.052053 0.000000 8 Cl 7.031097 3.929174 0.000000 Stoichiometry Br2Cl4Ga2 Framework group C1[X(Br2Cl4Ga2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.748115 -2.285678 0.153924 2 17 0 -0.270415 0.063929 1.845877 3 31 0 1.484172 0.452140 0.154242 4 31 0 -2.065567 -0.184629 0.188648 5 17 0 2.140543 2.561259 0.266909 6 35 0 2.954953 -1.355337 0.103031 7 35 0 -0.335707 0.211984 -1.667334 8 17 0 -3.454387 1.526638 0.328644 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5010884 0.2161364 0.1909865 Standard basis: SDD (6D, 10F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 214 primitive gaussians, 110 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 424.3161687994 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 6659 LenC2= 1455 LenP2D= 4361. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 110 RedAO= T EigKep= 1.74D-02 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 -0.000001 0.000011 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19629257. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -1871.95509873 A.U. after 7 cycles NFock= 7 Conv=0.20D-09 -V/T= 2.0141 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 6659 LenC2= 1455 LenP2D= 4361. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000125 -0.000000469 0.000000104 2 17 0.000000820 -0.000001649 -0.000001999 3 31 -0.000000799 -0.000000459 -0.000002234 4 31 0.000002780 0.000001236 0.000000932 5 17 0.000001513 0.000000409 0.000000460 6 35 -0.000000830 0.000001217 -0.000000738 7 35 -0.000004116 0.000000124 0.000003477 8 17 0.000000507 -0.000000408 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004116 RMS 0.000001561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003604 RMS 0.000001419 Search for a local minimum. Step number 14 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 DE= -2.54D-09 DEPred=-1.72D-09 R= 1.48D+00 Trust test= 1.48D+00 RLast= 3.00D-04 DXMaxT set to 8.49D-01 ITU= 0 0 0 0 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00222 0.01605 0.03639 0.05176 0.06500 Eigenvalues --- 0.07080 0.08589 0.11671 0.11813 0.12381 Eigenvalues --- 0.12460 0.12708 0.12960 0.13102 0.13719 Eigenvalues --- 0.14795 0.16954 0.20319 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.12937402D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.75597 -0.93560 0.20526 -0.01777 -0.00786 Iteration 1 RMS(Cart)= 0.00005530 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.17518 0.00000 0.00000 0.00000 0.00000 4.17518 R2 4.66380 0.00000 -0.00003 0.00002 -0.00001 4.66379 R3 4.64071 0.00000 -0.00003 0.00001 -0.00002 4.64069 R4 4.17963 0.00000 0.00000 0.00000 0.00000 4.17963 R5 4.40464 0.00000 0.00000 0.00000 0.00000 4.40464 R6 4.88697 0.00000 0.00001 0.00000 0.00001 4.88698 R7 4.85273 0.00000 -0.00007 0.00000 -0.00006 4.85267 R8 4.17320 0.00000 0.00001 0.00000 0.00001 4.17320 A1 1.64392 0.00000 0.00000 0.00001 0.00001 1.64393 A2 1.90293 0.00000 0.00001 0.00001 0.00002 1.90295 A3 1.91951 0.00000 0.00001 0.00000 0.00001 1.91952 A4 1.53868 0.00000 -0.00001 -0.00001 -0.00002 1.53867 A5 2.15716 0.00000 -0.00001 -0.00001 -0.00002 2.15714 A6 1.91057 0.00000 0.00001 0.00001 0.00002 1.91059 A7 1.93539 0.00000 -0.00001 0.00000 -0.00001 1.93538 A8 1.90994 0.00000 0.00003 0.00002 0.00005 1.90999 A9 1.92156 0.00000 0.00000 -0.00001 -0.00001 1.92156 A10 2.14553 0.00000 0.00000 0.00000 0.00000 2.14553 A11 1.55047 0.00000 0.00001 -0.00001 0.00000 1.55047 A12 1.91613 0.00000 -0.00003 -0.00001 -0.00004 1.91608 A13 1.92813 0.00000 -0.00001 0.00001 0.00000 1.92813 A14 1.55010 0.00000 0.00000 0.00001 0.00001 1.55011 D1 1.92160 0.00000 -0.00002 0.00001 -0.00001 1.92159 D2 -1.94543 0.00000 -0.00002 0.00000 -0.00001 -1.94544 D3 0.00214 0.00000 -0.00002 0.00000 -0.00003 0.00211 D4 1.93400 0.00000 0.00003 -0.00001 0.00003 1.93402 D5 -0.00215 0.00000 0.00002 0.00000 0.00003 -0.00213 D6 -1.94603 0.00000 0.00003 0.00000 0.00003 -1.94600 D7 -0.00204 0.00000 0.00002 0.00000 0.00002 -0.00201 D8 -1.91408 0.00000 0.00001 0.00000 0.00001 -1.91407 D9 1.93024 0.00000 0.00003 0.00000 0.00003 1.93026 D10 -1.92300 0.00000 -0.00006 -0.00002 -0.00008 -1.92308 D11 0.00205 0.00000 -0.00002 0.00000 -0.00002 0.00202 D12 1.93449 0.00000 -0.00005 -0.00002 -0.00007 1.93442 Item Value Threshold Converged? Maximum Force 0.000004 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000185 0.000060 NO RMS Displacement 0.000055 0.000040 NO Predicted change in Energy=-3.243298D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -3.682136 -1.551714 2.078680 2 17 0 -3.772290 1.393111 -0.338484 3 31 0 -1.409090 2.044247 -0.625197 4 31 0 -3.264562 -0.987887 -0.016365 5 17 0 -1.071473 2.624575 -2.732595 6 35 0 -0.709375 3.324009 1.192880 7 35 0 -0.771909 -0.441306 -0.302976 8 17 0 -4.003983 -2.150010 -1.742516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.810879 0.000000 3 Ga 5.040696 2.467974 0.000000 4 Ga 2.209408 2.455748 3.606562 0.000000 5 Cl 6.885152 3.813487 2.211763 5.023687 0.000000 6 Br 5.778807 3.931271 2.330836 5.155938 4.003708 7 Br 3.921060 3.516906 2.586078 2.567921 3.923317 8 Cl 3.881119 3.818205 5.057041 2.208364 5.690038 6 7 8 6 Br 0.000000 7 Br 4.052048 0.000000 8 Cl 7.031065 3.929153 0.000000 Stoichiometry Br2Cl4Ga2 Framework group C1[X(Br2Cl4Ga2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.748235 -2.285623 0.153957 2 17 0 -0.270419 0.063989 1.845865 3 31 0 1.484173 0.452139 0.154226 4 31 0 -2.065566 -0.184614 0.188656 5 17 0 2.140563 2.561257 0.266782 6 35 0 2.954973 -1.355326 0.103085 7 35 0 -0.335722 0.211860 -1.667325 8 17 0 -3.454298 1.526731 0.328632 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5010941 0.2161356 0.1909859 Standard basis: SDD (6D, 10F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 214 primitive gaussians, 110 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 424.3164721472 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 6659 LenC2= 1455 LenP2D= 4361. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 110 RedAO= T EigKep= 1.74D-02 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000021 -0.000001 0.000006 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19629257. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -1871.95509873 A.U. after 6 cycles NFock= 6 Conv=0.60D-09 -V/T= 2.0141 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 6659 LenC2= 1455 LenP2D= 4361. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000000343 0.000000252 0.000000186 2 17 -0.000000268 0.000000546 -0.000001375 3 31 -0.000000303 -0.000000258 -0.000001481 4 31 0.000000704 -0.000001452 -0.000000133 5 17 0.000001211 -0.000000086 0.000000126 6 35 -0.000001053 0.000001077 -0.000000566 7 35 -0.000000498 0.000000646 0.000002726 8 17 0.000000550 -0.000000724 0.000000516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002726 RMS 0.000000929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001635 RMS 0.000000759 Search for a local minimum. Step number 15 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 DE= -1.43D-09 DEPred=-3.24D-10 R= 4.42D+00 Trust test= 4.42D+00 RLast= 1.65D-04 DXMaxT set to 8.49D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00210 0.01599 0.03253 0.04961 0.05397 Eigenvalues --- 0.07114 0.08959 0.10404 0.11696 0.11940 Eigenvalues --- 0.12410 0.12504 0.12950 0.13029 0.13775 Eigenvalues --- 0.14193 0.17183 0.19714 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-7.23981085D-11. DidBck=F Rises=F RFO-DIIS coefs: 2.20581 -1.77231 0.66498 -0.11227 0.01379 Iteration 1 RMS(Cart)= 0.00005098 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.17518 0.00000 0.00000 0.00000 0.00000 4.17518 R2 4.66379 0.00000 0.00002 -0.00002 0.00000 4.66379 R3 4.64069 0.00000 0.00001 0.00001 0.00002 4.64071 R4 4.17963 0.00000 0.00000 0.00000 0.00000 4.17962 R5 4.40464 0.00000 0.00000 0.00000 0.00000 4.40464 R6 4.88698 0.00000 0.00000 0.00001 0.00001 4.88699 R7 4.85267 0.00000 -0.00003 0.00000 -0.00003 4.85264 R8 4.17320 0.00000 0.00000 0.00000 0.00000 4.17320 A1 1.64393 0.00000 0.00000 0.00000 0.00001 1.64394 A2 1.90295 0.00000 0.00002 0.00000 0.00002 1.90297 A3 1.91952 0.00000 0.00000 0.00000 0.00000 1.91952 A4 1.53867 0.00000 -0.00001 0.00000 -0.00001 1.53865 A5 2.15714 0.00000 -0.00002 0.00000 -0.00002 2.15712 A6 1.91059 0.00000 0.00002 0.00000 0.00002 1.91061 A7 1.93538 0.00000 -0.00001 0.00000 -0.00001 1.93537 A8 1.90999 0.00000 0.00003 0.00000 0.00003 1.91002 A9 1.92156 0.00000 -0.00002 0.00000 -0.00002 1.92154 A10 2.14553 0.00000 0.00000 0.00000 -0.00001 2.14552 A11 1.55047 0.00000 -0.00001 0.00000 -0.00001 1.55047 A12 1.91608 0.00000 -0.00002 -0.00001 -0.00002 1.91606 A13 1.92813 0.00000 0.00001 0.00001 0.00002 1.92816 A14 1.55011 0.00000 0.00002 0.00000 0.00001 1.55012 D1 1.92159 0.00000 -0.00002 -0.00001 -0.00002 1.92157 D2 -1.94544 0.00000 -0.00002 -0.00001 -0.00003 -1.94547 D3 0.00211 0.00000 -0.00003 -0.00001 -0.00004 0.00207 D4 1.93402 0.00000 0.00002 0.00001 0.00002 1.93404 D5 -0.00213 0.00000 0.00003 0.00001 0.00004 -0.00209 D6 -1.94600 0.00000 0.00002 0.00000 0.00002 -1.94598 D7 -0.00201 0.00000 0.00003 0.00001 0.00004 -0.00198 D8 -1.91407 0.00000 0.00002 0.00000 0.00002 -1.91405 D9 1.93026 0.00000 0.00003 0.00001 0.00004 1.93030 D10 -1.92308 0.00000 -0.00006 -0.00001 -0.00007 -1.92314 D11 0.00202 0.00000 -0.00003 -0.00001 -0.00004 0.00199 D12 1.93442 0.00000 -0.00005 -0.00001 -0.00006 1.93436 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000170 0.000060 NO RMS Displacement 0.000051 0.000040 NO Predicted change in Energy=-1.318487D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -3.682135 -1.551804 2.078670 2 17 0 -3.772287 1.393115 -0.338459 3 31 0 -1.409094 2.044254 -0.625208 4 31 0 -3.264564 -0.987898 -0.016354 5 17 0 -1.071460 2.624554 -2.732610 6 35 0 -0.709357 3.324060 1.192830 7 35 0 -0.771924 -0.441296 -0.302902 8 17 0 -4.003997 -2.149961 -1.742542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.810929 0.000000 3 Ga 5.040763 2.467972 0.000000 4 Ga 2.209407 2.455759 3.606579 0.000000 5 Cl 6.885202 3.813511 2.211762 5.023700 0.000000 6 Br 5.778942 3.931276 2.330836 5.155986 4.003687 7 Br 3.921025 3.516888 2.586083 2.567905 3.923346 8 Cl 3.881114 3.818183 5.057014 2.208364 5.689991 6 7 8 6 Br 0.000000 7 Br 4.052041 0.000000 8 Cl 7.031071 3.929172 0.000000 Stoichiometry Br2Cl4Ga2 Framework group C1[X(Br2Cl4Ga2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.748342 -2.285572 0.153995 2 17 0 -0.270415 0.064036 1.845858 3 31 0 1.484178 0.452140 0.154213 4 31 0 -2.065582 -0.184591 0.188658 5 17 0 2.140576 2.561260 0.266663 6 35 0 2.955006 -1.355304 0.103140 7 35 0 -0.335725 0.211731 -1.667320 8 17 0 -3.454249 1.526809 0.328618 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5011002 0.2161330 0.1909842 Standard basis: SDD (6D, 10F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 214 primitive gaussians, 110 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 424.3157953598 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 6659 LenC2= 1455 LenP2D= 4361. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 110 RedAO= T EigKep= 1.74D-02 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000021 0.000000 0.000004 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19629257. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -1871.95509873 A.U. after 6 cycles NFock= 6 Conv=0.34D-09 -V/T= 2.0141 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 6659 LenC2= 1455 LenP2D= 4361. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000000772 0.000000717 0.000000182 2 17 -0.000000305 0.000000299 -0.000001185 3 31 -0.000000512 -0.000000276 -0.000000417 4 31 -0.000000114 -0.000000906 -0.000000162 5 17 0.000000916 -0.000000639 -0.000000225 6 35 -0.000001192 0.000001004 -0.000000380 7 35 0.000001168 0.000000606 0.000001663 8 17 0.000000811 -0.000000805 0.000000523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001663 RMS 0.000000765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000943 RMS 0.000000320 Search for a local minimum. Step number 16 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -1.02D-09 DEPred=-1.32D-10 R= 7.73D+00 Trust test= 7.73D+00 RLast= 1.56D-04 DXMaxT set to 8.49D-01 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00197 0.01574 0.03055 0.04568 0.05279 Eigenvalues --- 0.06987 0.08309 0.08794 0.11703 0.12212 Eigenvalues --- 0.12448 0.12616 0.12925 0.13019 0.13727 Eigenvalues --- 0.13889 0.17575 0.19959 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.13891405D-11. DidBck=F Rises=F RFO-DIIS coefs: 2.00140 -1.85918 1.12305 -0.29388 0.02860 Iteration 1 RMS(Cart)= 0.00002097 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.17518 0.00000 0.00000 0.00000 0.00000 4.17517 R2 4.66379 0.00000 -0.00001 0.00000 -0.00001 4.66378 R3 4.64071 0.00000 0.00002 0.00000 0.00001 4.64073 R4 4.17962 0.00000 0.00000 0.00000 0.00000 4.17962 R5 4.40464 0.00000 0.00000 0.00000 0.00000 4.40464 R6 4.88699 0.00000 0.00001 0.00000 0.00000 4.88699 R7 4.85264 0.00000 0.00000 0.00000 0.00001 4.85264 R8 4.17320 0.00000 0.00000 0.00000 0.00000 4.17320 A1 1.64394 0.00000 0.00000 0.00000 0.00000 1.64394 A2 1.90297 0.00000 0.00001 0.00000 0.00001 1.90298 A3 1.91952 0.00000 0.00000 0.00000 0.00000 1.91953 A4 1.53865 0.00000 0.00000 0.00000 0.00000 1.53866 A5 2.15712 0.00000 -0.00001 0.00000 -0.00001 2.15711 A6 1.91061 0.00000 0.00001 0.00000 0.00001 1.91061 A7 1.93537 0.00000 0.00000 0.00000 0.00000 1.93537 A8 1.91002 0.00000 0.00000 0.00000 0.00000 1.91003 A9 1.92154 0.00000 0.00000 0.00000 -0.00001 1.92153 A10 2.14552 0.00000 0.00000 0.00000 0.00000 2.14552 A11 1.55047 0.00000 -0.00001 0.00000 0.00000 1.55046 A12 1.91606 0.00000 -0.00001 0.00000 -0.00001 1.91605 A13 1.92816 0.00000 0.00002 0.00000 0.00002 1.92818 A14 1.55012 0.00000 0.00000 0.00000 0.00000 1.55012 D1 1.92157 0.00000 0.00000 -0.00001 -0.00001 1.92155 D2 -1.94547 0.00000 -0.00001 -0.00001 -0.00002 -1.94548 D3 0.00207 0.00000 -0.00001 -0.00001 -0.00002 0.00205 D4 1.93404 0.00000 0.00000 0.00001 0.00001 1.93406 D5 -0.00209 0.00000 0.00001 0.00001 0.00002 -0.00207 D6 -1.94598 0.00000 0.00000 0.00001 0.00000 -1.94598 D7 -0.00198 0.00000 0.00001 0.00001 0.00002 -0.00196 D8 -1.91405 0.00000 0.00000 0.00001 0.00001 -1.91404 D9 1.93030 0.00000 0.00001 0.00001 0.00002 1.93032 D10 -1.92314 0.00000 -0.00001 -0.00001 -0.00002 -1.92317 D11 0.00199 0.00000 -0.00001 -0.00001 -0.00002 0.00197 D12 1.93436 0.00000 -0.00002 -0.00001 -0.00003 1.93433 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000060 0.000060 YES RMS Displacement 0.000021 0.000040 YES Predicted change in Energy=-1.398914D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 2.2094 -DE/DX = 0.0 ! ! R2 R(2,3) 2.468 -DE/DX = 0.0 ! ! R3 R(2,4) 2.4558 -DE/DX = 0.0 ! ! R4 R(3,5) 2.2118 -DE/DX = 0.0 ! ! R5 R(3,6) 2.3308 -DE/DX = 0.0 ! ! R6 R(3,7) 2.5861 -DE/DX = 0.0 ! ! R7 R(4,7) 2.5679 -DE/DX = 0.0 ! ! R8 R(4,8) 2.2084 -DE/DX = 0.0 ! ! A1 A(3,2,4) 94.1906 -DE/DX = 0.0 ! ! A2 A(2,3,5) 109.0323 -DE/DX = 0.0 ! ! A3 A(2,3,6) 109.9807 -DE/DX = 0.0 ! ! A4 A(2,3,7) 88.1584 -DE/DX = 0.0 ! ! A5 A(5,3,6) 123.5938 -DE/DX = 0.0 ! ! A6 A(5,3,7) 109.4698 -DE/DX = 0.0 ! ! A7 A(6,3,7) 110.8886 -DE/DX = 0.0 ! ! A8 A(1,4,2) 109.4363 -DE/DX = 0.0 ! ! A9 A(1,4,7) 110.0961 -DE/DX = 0.0 ! ! A10 A(1,4,8) 122.9294 -DE/DX = 0.0 ! ! A11 A(2,4,7) 88.8352 -DE/DX = 0.0 ! ! A12 A(2,4,8) 109.782 -DE/DX = 0.0 ! ! A13 A(7,4,8) 110.4753 -DE/DX = 0.0 ! ! A14 A(3,7,4) 88.8155 -DE/DX = 0.0 ! ! D1 D(4,2,3,5) 110.0976 -DE/DX = 0.0 ! ! D2 D(4,2,3,6) -111.4672 -DE/DX = 0.0 ! ! D3 D(4,2,3,7) 0.1187 -DE/DX = 0.0 ! ! D4 D(3,2,4,1) 110.8126 -DE/DX = 0.0 ! ! D5 D(3,2,4,7) -0.1195 -DE/DX = 0.0 ! ! D6 D(3,2,4,8) -111.4966 -DE/DX = 0.0 ! ! D7 D(2,3,7,4) -0.1132 -DE/DX = 0.0 ! ! D8 D(5,3,7,4) -109.667 -DE/DX = 0.0 ! ! D9 D(6,3,7,4) 110.5981 -DE/DX = 0.0 ! ! D10 D(1,4,7,3) -110.1881 -DE/DX = 0.0 ! ! D11 D(2,4,7,3) 0.1137 -DE/DX = 0.0 ! ! D12 D(8,4,7,3) 110.8305 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -3.682135 -1.551804 2.078670 2 17 0 -3.772287 1.393115 -0.338459 3 31 0 -1.409094 2.044254 -0.625208 4 31 0 -3.264564 -0.987898 -0.016354 5 17 0 -1.071460 2.624554 -2.732610 6 35 0 -0.709357 3.324060 1.192830 7 35 0 -0.771924 -0.441296 -0.302902 8 17 0 -4.003997 -2.149961 -1.742542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.810929 0.000000 3 Ga 5.040763 2.467972 0.000000 4 Ga 2.209407 2.455759 3.606579 0.000000 5 Cl 6.885202 3.813511 2.211762 5.023700 0.000000 6 Br 5.778942 3.931276 2.330836 5.155986 4.003687 7 Br 3.921025 3.516888 2.586083 2.567905 3.923346 8 Cl 3.881114 3.818183 5.057014 2.208364 5.689991 6 7 8 6 Br 0.000000 7 Br 4.052041 0.000000 8 Cl 7.031071 3.929172 0.000000 Stoichiometry Br2Cl4Ga2 Framework group C1[X(Br2Cl4Ga2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.748342 -2.285572 0.153995 2 17 0 -0.270415 0.064036 1.845858 3 31 0 1.484178 0.452140 0.154213 4 31 0 -2.065582 -0.184591 0.188658 5 17 0 2.140576 2.561260 0.266663 6 35 0 2.955006 -1.355304 0.103140 7 35 0 -0.335725 0.211731 -1.667320 8 17 0 -3.454249 1.526809 0.328618 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5011002 0.2161330 0.1909842 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.63261-101.59321-101.59317-101.59308 -9.53049 Alpha occ. eigenvalues -- -9.49073 -9.49072 -9.49063 -7.28895 -7.28687 Alpha occ. eigenvalues -- -7.28236 -7.25202 -7.25197 -7.25192 -7.24355 Alpha occ. eigenvalues -- -7.24347 -7.24338 -7.24333 -7.24329 -7.24321 Alpha occ. eigenvalues -- -0.89172 -0.86726 -0.84960 -0.84493 -0.84013 Alpha occ. eigenvalues -- -0.83159 -0.52461 -0.50872 -0.43706 -0.43027 Alpha occ. eigenvalues -- -0.42122 -0.40668 -0.40305 -0.38736 -0.38116 Alpha occ. eigenvalues -- -0.36618 -0.35806 -0.35421 -0.35118 -0.34959 Alpha occ. eigenvalues -- -0.34721 -0.34463 -0.33480 -0.33253 Alpha virt. eigenvalues -- -0.14687 -0.13743 -0.06446 -0.02010 -0.00659 Alpha virt. eigenvalues -- -0.00304 0.01033 0.02901 0.03684 0.05116 Alpha virt. eigenvalues -- 0.05265 0.06079 0.06566 0.07260 0.17697 Alpha virt. eigenvalues -- 0.21520 0.22678 0.23504 0.25904 0.27591 Alpha virt. eigenvalues -- 0.40810 0.43049 0.46002 0.47665 0.48969 Alpha virt. eigenvalues -- 0.53293 0.60823 0.61597 0.63258 0.65623 Alpha virt. eigenvalues -- 0.67544 0.70660 0.71567 0.72841 0.75970 Alpha virt. eigenvalues -- 0.76909 0.77322 0.80075 0.84202 0.90463 Alpha virt. eigenvalues -- 0.91132 0.92249 5.83976 5.86370 5.92708 Alpha virt. eigenvalues -- 5.93696 5.95307 5.95870 5.96357 5.97481 Alpha virt. eigenvalues -- 5.98038 5.98592 5.99166 6.01871 6.33869 Alpha virt. eigenvalues -- 6.50056 8.63120 8.71223 8.75201 8.79689 Alpha virt. eigenvalues -- 11.11422 20.39900 218.28299 218.34316 218.37932 Alpha virt. eigenvalues -- 218.41046 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.952021 -0.010738 -0.003558 0.318955 0.000000 0.001212 2 Cl -0.010738 17.103623 0.128038 0.139690 -0.010731 -0.011787 3 Ga -0.003558 0.128038 1.588103 -0.057979 0.326707 0.290901 4 Ga 0.318955 0.139690 -0.057979 1.487006 -0.002822 -0.004556 5 Cl 0.000000 -0.010731 0.326707 -0.002822 16.944730 -0.013758 6 Br 0.001212 -0.011787 0.290901 -0.004556 -0.013758 6.921266 7 Br -0.010158 -0.045118 0.111328 0.126138 -0.010447 -0.014721 8 Cl -0.010288 -0.010562 -0.003209 0.320584 0.000001 -0.000032 7 8 1 Cl -0.010158 -0.010288 2 Cl -0.045118 -0.010562 3 Ga 0.111328 -0.003209 4 Ga 0.126138 0.320584 5 Cl -0.010447 0.000001 6 Br -0.014721 -0.000032 7 Br 6.986591 -0.008295 8 Cl -0.008295 16.947072 Mulliken charges: 1 1 Cl -0.237445 2 Cl -0.282414 3 Ga 0.619670 4 Ga 0.672983 5 Cl -0.233679 6 Br -0.168526 7 Br -0.135317 8 Cl -0.235271 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.237445 2 Cl -0.282414 3 Ga 0.619670 4 Ga 0.672983 5 Cl -0.233679 6 Br -0.168526 7 Br -0.135317 8 Cl -0.235271 Electronic spatial extent (au): = 3200.9878 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5533 Y= -0.3424 Z= -0.7152 Tot= 0.9669 Quadrupole moment (field-independent basis, Debye-Ang): XX= -114.1660 YY= -116.0060 ZZ= -104.4396 XY= -1.2922 XZ= 0.4463 YZ= -0.6027 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.6288 YY= -4.4688 ZZ= 7.0976 XY= -1.2922 XZ= 0.4463 YZ= -0.6027 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 83.5607 YYY= -35.3322 ZZZ= -43.5962 XYY= 28.6480 XXY= -15.8718 XXZ= -17.6368 XZZ= 21.7263 YZZ= -9.3671 YYZ= -15.9836 XYZ= -0.1560 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3380.1236 YYYY= -1445.0954 ZZZZ= -676.7638 XXXY= -102.6708 XXXZ= 32.0549 YYYX= -143.0976 YYYZ= -16.5578 ZZZX= 23.3150 ZZZY= -16.2935 XXYY= -836.0189 XXZZ= -633.6470 YYZZ= -352.5891 XXYZ= -9.6439 YYXZ= 7.8191 ZZXY= -27.4043 N-N= 4.243157953598D+02 E-N=-5.282629067015D+03 KE= 1.845934762492D+03 1\1\GINC-CX1-29-9-3\FOpt\RB3LYP\SDD\Br2Cl4Ga2\SCAN-USER-1\30-Jan-2014\ 0\\# opt=tight b3lyp/sdd geom=connectivity int=ultrafine scf=conver=9\ \Title Card Required\\0,1\Cl,-3.6821348359,-1.5518038056,2.0786696035\ Cl,-3.772286617,1.3931146126,-0.3384587653\Ga,-1.4090941887,2.04425376 31,-0.625207524\Ga,-3.264563961,-0.9878977236,-0.0163544762\Cl,-1.0714 60196,2.6245543208,-2.7326099355\Br,-0.7093572139,3.3240600969,1.19283 04737\Br,-0.7719243399,-0.441295965,-0.3029015585\Cl,-4.0039965776,-2. 1499606193,-1.7425416778\\Version=ES64L-G09RevD.01\State=1-A\HF=-1871. 9550987\RMSD=3.448e-10\RMSF=7.652e-07\Dipole=0.3458841,0.0483894,0.150 771\Quadrupole=3.1090935,0.2231692,-3.3322627,-3.3570199,0.4815189,0.8 211079\PG=C01 [X(Br2Cl4Ga2)]\\@ CLIMB THE MOUNTAINS AND GET THEIR GOOD TIDINGS. NATURE'S PEACE WILL FLOW INTO YOU AS SUNSHINE FLOWS INTO TREES. THE WINDS WILL BLOW THEIR OWN FRESHNESS INTO YOU, AND CARES WILL DROP OFF LIKE AUTUMN LEAVES. -- JOHN MUIR Job cpu time: 0 days 0 hours 11 minutes 21.2 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 30 16:48:20 2014.